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N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-isobutylphenyl)propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-isobutylphenyl)propanamide ID: BBC/498
Supplier:Aronis

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SMILES:c1(ccc(cc1)C(C)C(=O)NCCc1ccc(c(c1)OC)OC)CC(C)C	
FORMULA: C23H31NO3
MASS: 369.4971
EXACT MASS: 369.2303939
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4309     0.8254     0.0000 
   C   4    1.6520     1.4312     0.8271     0.0000 
   C   5    1.4273     1.6525     1.4340     0.8305     0.0000 
   C   6    0.8229     1.4305     1.6530     1.4327     0.8242     0.0000 
   C   7    2.4770     2.1854     1.4316     0.8251     1.4345     2.1865 
   C   8    2.9774     2.4778     1.6524     1.4290     2.1885     2.8617 
   C   9    2.9756     2.8602     2.1853     1.4290     1.6541     2.4782 
   N  10    3.7819     3.5986     2.8605     2.1828     2.4791     3.3032 
   O  11    2.8578     2.9763     2.4771     1.6501     1.4305     2.1852 
   C  12    0.8249     1.4303     2.1842     2.4769     2.1804     1.4264 
   C  13    1.4289     2.1845     2.8598     2.9768     2.4719     1.6477 
   C  14    2.1828     2.8593     3.5978     3.7828     3.2969     2.4728 
   C  15    1.6500     2.4774     2.9771     2.8603     2.1792     1.4276 
   C  16    4.1270     3.7834     2.9772     2.4750     2.9795     3.7842 
   C  17    4.9520     4.5962     3.7832     3.3000     3.7854     4.5969 
   C  18    5.4123     4.9529     4.1274     3.7806     4.3706     5.1558 
   C  19    5.1537     4.5950     3.7815     3.5947     4.2908     5.0206 
   C  20    5.7759     5.1528     4.3652     4.2844     5.0215     5.7172 
   C  21    6.5500     5.9508     5.1530     5.0170     5.7199     6.4459 
   C  22    6.7532     6.2297     5.4102     5.1494     5.7769     6.5489 
   C  23    6.2279     5.7751     4.9497     4.5903     5.1537     5.9494 
   O  24    7.1948     6.5505     5.7763     5.7149     6.4481     7.1477 
   O  25    7.5611     7.0496     6.2287     5.9459     6.5493     7.3327 
   C  26    7.1485     6.4465     5.7176     5.7751     6.5539     7.1960 
   C  27    7.8678     7.4243     6.5988     6.2239     6.7520     7.5593 

              C   7      C   8      C   9      N  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    0.8250     1.4290     0.0000 
   N  10    1.4289     1.6501     0.8250     0.0000 
   O  11    1.4290     2.1828     0.8250     1.4290     0.0000 
   C  12    3.3020     3.7834     3.7816     4.5945     3.5960     0.0000 
   C  13    3.7826     4.3681     4.1260     4.9509     3.7806     0.8250 
   C  14    4.5955     5.1549     4.9510     5.7760     4.5934     1.4290 
   C  15    3.5981     4.2893     3.7816     4.5942     3.3001     1.4289 
   C  16    1.6499     1.4290     1.4290     0.8250     2.1828     4.9519 
   C  17    2.4749     2.1828     2.1828     1.4290     2.8579     5.7769 
   C  18    2.9745     2.4750     2.8579     2.1828     3.5961     6.2310 
   C  19    2.8563     2.1814     2.9731     2.4735     3.7791     5.9508 
   C  20    3.5936     2.8555     3.7782     3.2977     4.5910     6.5493 
   C  21    4.2854     3.5948     4.3640     3.7791     5.1507     7.3347 
   C  22    4.3624     3.7784     4.2828     3.5915     5.0139     7.5618 
   C  23    3.7773     3.2973     3.5925     2.8541     4.2831     7.0481 
   O  24    5.0173     4.2860     5.1510     4.5921     5.9480     7.9589 
   O  25    5.1485     4.5909     5.0134     4.2813     5.7103     8.3729 
   C  26    5.1520     4.3655     5.4096     4.9495     6.2283     7.8742 
   C  27    5.4049     4.9464     5.1458     4.3587     5.7678     8.6898 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8251     0.0000 
   C  15    0.8250     1.4289     0.0000 
   C  16    5.4115     6.2304     5.1535     0.0000 
   C  17    6.2302     7.0505     5.9504     0.8250     0.0000 
   C  18    6.7550     7.5635     6.5499     1.4290     0.8250     0.0000 
   C  19    6.5495     7.3342     6.4441     1.6485     1.4278     0.8246 
   C  20    7.1928     7.9570     7.1447     2.4727     2.1808     1.4273 
   C  21    7.9575     8.7328     7.8709     2.9731     2.4735     1.6485 
   C  22    8.1249     8.9237     7.9545     2.8538     2.1778     1.4249 
   C  23    7.5599     8.3717     7.3308     2.1792     1.4252     0.8222 
   O  24    8.6156     9.3730     8.5752     3.7794     3.2985     2.4735 
   O  25    8.9227     9.7259     8.7286     3.5915     2.8524     2.1787 
   C  26    8.5774     9.3015     8.6162     4.1245     3.7798     2.9737 
   C  27    9.1834     9.9995     8.9189     3.7751     2.9686     2.4714 

              C  19      C  20      C  21      C  22      C  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.8242     0.0000 
   C  21    1.4291     0.8259     0.0000 
   C  22    1.6500     1.4319     0.8293     0.0000 
   C  23    1.4283     1.6505     1.4305     0.8228     0.0000 
   O  24    2.1832     1.4305     0.8250     1.4335     2.1843     0.0000 
   O  25    2.4750     2.1859     1.4327     0.8250     1.4272     1.6558 
   C  26    2.4760     1.6518     1.4290     2.1874     2.8595     0.8250 
   C  27    2.9744     2.8608     2.1869     1.4289     1.6492     2.4808 

              O  25      C  26      C  27
              ---------------------------------
   O  25    0.0000 
   C  26    2.4808     0.0000 
   C  27    0.8250     3.3058     0.0000 



ATOMIC CHARGES
   C   1   -0.0222071447
   C   2   -0.0045772154
   C   3   -0.0041286269
   C   4   -0.0138402383
   C   5   -0.0041286269
   C   6   -0.0045772154
   C   7    0.1004109739
   C   8    0.0143730260
   C   9    0.2450025183
   N  10   -0.2048018674
   O  11   -0.2730012266
   C  12    0.0263424679
   C  13    0.0043535312
   C  14    0.0003448211
   C  15    0.0003448211
   C  16    0.1198183207
   C  17    0.0498657347
   C  18   -0.0171903527
   C  19   -0.0008935724
   C  20    0.0397257840
   C  21    0.1723642143
   C  22    0.1720710248
   C  23    0.0358412803
   O  24   -0.4683716645
   O  25   -0.4683817995
   C  26    0.2526206124
   C  27    0.2526204201


BOND ANGLES
   2    1   12  Car  Car   C3    119.911
   2    1    6  Car  Car  Car    120.184
   6    1   12  Car  Car   C3    119.905
   1    2    3  Car  Car  Car    119.930
   2    3    4  Car  Car  Car    120.012
   3    4    7  Car  Car   C3    120.110
   5    4    7  Car  Car   C3    120.102
   3    4    5  Car  Car  Car    119.788
   4    5    6  Car  Car  Car    119.962
   1    6    5  Car  Car  Car    120.123
   4    7    8  Car   C3   C3    119.992
   4    7    9  Car   C3   C2    119.996
   8    7    9   C3   C3   C2    120.012
   7    9   10   C3   C2  Nam    119.993
   7    9   11   C3   C2   O2    120.005
  10    9   11  Nam   C2   O2    120.002
   9   10   16   C2  Nam   C3    120.002
   1   12   13  Car   C3   C3    120.001
  14   13   15   C3   C3   C3    119.993
  12   13   14   C3   C3   C3    120.003
  12   13   15   C3   C3   C3    120.004
  10   16   17  Nam   C3   C3    120.002
  16   17   18   C3   C3  Car    120.002
  17   18   19   C3  Car  Car    119.895
  17   18   23   C3  Car  Car    119.808
  19   18   23  Car  Car  Car    120.297
  18   19   20  Car  Car  Car    119.923
  19   20   21  Car  Car  Car    120.002
  20   21   22  Car  Car  Car    119.785
  20   21   24  Car  Car   O3    120.106
  22   21   24  Car  Car   O3    120.109
  21   22   23  Car  Car  Car    119.962
  21   22   25  Car  Car   O3    120.012
  23   22   25  Car  Car   O3    120.026
  18   23   22  Car  Car  Car    120.031
  21   24   26  Car   O3   C3    120.000
  22   25   27  Car   O3   C3    119.999


TORSION ANGLES
  12    1    2    3    179.974
   6    1    2    3      0.026
   3    4    7    8      0.026
   3    4    7    9    179.974
   5    4    7    8    179.974
   5    4    7    9      0.026
   9   10   16   17    179.974
   2    3    4    7    179.974
   2    3    4    5      0.026
  10   16   17   18    179.974
  16   17   18   19      0.026
  16   17   18   23    179.974
   4    7    9   10    179.974
   4    7    9   11      0.026
   8    7    9   10      0.026
   8    7    9   11    179.974
  17   18   19   20    179.974
  23   18   19   20      0.026
   7    4    5    6    179.974
   3    4    5    6      0.026
  18   19   20   21      0.026
   7    9   10   16      0.026
  11    9   10   16    179.974
  19   20   21   22      0.026
  19   20   21   24    179.974
   1    2    3    4      0.026
  20   21   22   23      0.026
  20   21   22   25    179.974
  24   21   22   23    179.974
  24   21   22   25      0.026
  21   22   23   18      0.026
  25   22   23   18    179.974
  22   23   18   17    179.974
  22   23   18   19      0.026
   4    5    6    1      0.026
  20   21   24   26      0.026
  22   21   24   26    179.974
   2    1   12   13    179.974
   6    1   12   13      0.026
  21   22   25   27    179.974
  23   22   25   27      0.026
   5    6    1    2      0.026
   5    6    1   12    179.974
   1   12   13   14    179.974
   1   12   13   15      0.026


CHIRAL ATOMS
   1   12   13   15      0.026