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3,4-diamino-N-(4-(2-(4-methylpiperazin-1-yl)ethyl)phenyl)benzamide
3,4-diamino-N-(4-(2-(4-methylpiperazin-1-yl)ethyl)phenyl)benzamide
ID: BP-11750
Supplier:BroadPharm

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SMILES:c1(c(ccc(c1)C(=O)Nc1ccc(cc1)CCN1CCN(CC1)C)N)N	
FORMULA: C20H27N5O
MASS: 353.4613
EXACT MASS: 353.2215605
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6001     0.0000 
   C   3    1.0393     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0393     0.6001     0.0000 
   C   6    0.6000     1.0393     1.2001     1.0393     0.6000     0.0000 
   C   7    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   N   8    2.0748     2.1598     1.7969     1.1969     1.0356     1.5839 
   C   9    2.6098     2.7440     2.3948     1.7948     1.5819     2.0730 
   C  10    3.1122     3.1693     2.7440     2.1578     2.0730     2.6100 
   C  11    3.6442     3.7415     3.3353     2.7441     2.6099     3.1123 
   C  12    3.7415     3.9291     3.5948     2.9948     2.7441     3.1694 
   C  13    3.3351     3.5947     3.3358     2.7448     2.3947     2.7440 
   C  14    2.7440     2.9948     2.7448     2.1587     1.7947     2.1578 
   C  15    4.3211     4.5245     4.1948     3.5948     3.3352     3.7415 
   C  16    4.7568     4.9057     4.5245     3.9291     3.7415     4.1945 
   N  17    5.3274     5.4936     5.1210     4.5245     4.3211     4.7568 
   C  18    5.7806     5.9038     5.4936     4.9057     4.7568     5.2251 
   C  19    6.3442     6.4844     6.0839     5.4936     5.3274     5.7806 
   N  20    6.4844     6.6758     6.3160     5.7183     5.4936     5.9037 
   C  21    6.0838     6.3160     5.9948     5.3948     5.1210     5.4936 
   C  22    5.4936     5.7183     5.3948     4.7948     4.5245     4.9057 
   C  23    7.0683     7.2691     6.9142     6.3160     6.0838     6.4844 
   O  24    1.7968     2.1599     2.0749     1.5839     1.0356     1.1968 
   N  25    0.5980     1.0375     1.5856     1.7980     1.5855     1.0375 
   N  26    1.0375     0.5980     1.0375     1.5855     1.7980     1.5856 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.5979     0.0000 
   C   9    1.0356     0.5979     0.0000 
   C  10    1.5839     1.0374     0.6000     0.0000 
   C  11    2.0749     1.5855     1.0393     0.6001     0.0000 
   C  12    2.1599     1.7979     1.2001     1.0393     0.6000     0.0000 
   C  13    1.7968     1.5854     1.0392     1.2000     1.0393     0.6001 
   C  14    1.1969     1.0374     0.6000     1.0392     1.2001     1.0393 
   C  15    2.7462     2.3979     1.8000     1.5875     1.0392     0.6000 
   C  16    3.1714     2.7475     2.1634     1.8000     1.2000     1.0392 
   N  17    3.7435     3.3386     2.7496     2.4000     1.8000     1.5874 
   C  18    4.1964     3.7450     3.1749     2.7496     2.1633     2.0784 
   C  19    4.7588     4.3246     3.7470     3.3407     2.7495     2.6153 
   N  20    4.9077     4.5278     3.9345     3.6000     2.9999     2.7495 
   C  21    4.5266     4.1979     3.6000     3.3407     2.7495     2.3999 
   C  22    3.9311     3.5979     3.0000     2.7496     2.1633     1.8000 
   C  23    5.4956     5.1243     4.5299     4.2000     3.5999     3.3406 
   O  24    0.5979     1.0356     1.1958     1.7958     2.1593     2.0749 
   N  25    2.0749     2.6099     3.1105     3.6425     4.1498     4.1930 
   N  26    2.3959     2.7441     3.3332     3.7395     4.3192     4.5225 

              C  13      C  14      C  15      C  16      N  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    1.0393     1.5875     0.0000 
   C  16    1.5875     2.0785     0.6000     0.0000 
   N  17    2.0785     2.6154     1.0392     0.6000     0.0000 
   C  18    2.6154     3.1177     1.5874     1.0392     0.6000     0.0000 
   C  19    3.1177     3.6497     2.0784     1.5874     1.0392     0.6000 
   N  20    3.1749     3.7470     2.1633     1.8000     1.2000     1.0392 
   C  21    2.7496     3.3407     1.8000     1.5874     1.0392     1.2000 
   C  22    2.1634     2.7496     1.2000     1.0392     0.6000     1.0392 
   C  23    3.7470     4.3266     2.7495     2.3999     1.8000     1.5874 
   O  24    1.5843     1.0356     2.6120     3.1141     3.6462     4.1533 
   N  25    3.7400     3.1678     4.7553     5.2236     5.7791     6.2570 
   N  26    4.1927     3.5927     5.1190     5.4916     6.0819     6.4825 

              C  19      N  20      C  21      C  22      C  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   N  20    0.6000     0.0000 
   C  21    1.0392     0.6000     0.0000 
   C  22    1.2000     1.0392     0.6000     0.0000 
   C  23    1.0392     0.6000     1.0392     1.5874     0.0000 
   O  24    4.6827     4.7592     4.3238     3.7440     5.3298     0.0000 
   N  25    6.8076     6.9125     6.4831     5.9024     7.4870     2.1593 
   N  26    7.0664     7.2672     6.9122     6.3140     7.8615     2.7441 

              N  25      N  26
              ----------------------
   N  25    0.0000 
   N  26    1.1979     0.0000 



ATOMIC CHARGES
   C   1    0.1058870242
   C   2    0.1057450619
   C   3    0.0195793882
   C   4    0.0060465186
   C   5    0.0568090217
   C   6    0.0240068281
   C   7    0.2690188363
   N   8   -0.1754455296
   C   9    0.0736585470
   C  10    0.0162852490
   C  11   -0.0028865096
   C  12   -0.0207057603
   C  13   -0.0028865096
   C  14    0.0162852490
   C  15    0.0436655993
   C  16    0.0768780775
   N  17   -0.2700039116
   C  18    0.0896791375
   C  19    0.0897047163
   N  20   -0.2691151852
   C  21    0.0897047163
   C  22    0.0896791375
   C  23    0.0897050610
   O  24   -0.2680079272
   N  25   -0.1266424690
   N  26   -0.1266443670


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   6    1   25  Car  Car  Npl    120.008
   2    1   25  Car  Car  Npl    119.991
   1    2    3  Car  Car  Car    120.001
   3    2   26  Car  Car  Npl    120.008
   1    2   26  Car  Car  Npl    119.991
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   C2    119.996
   6    5    7  Car  Car   C2    120.004
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car   C2  Nam    120.009
   5    7   24  Car   C2   O2    119.996
   8    7   24  Nam   C2   O2    119.996
   7    8    9   C2  Nam  Car    120.009
   8    9   10  Nam  Car  Car    120.004
   8    9   14  Nam  Car  Car    119.996
  10    9   14  Car  Car  Car    120.001
   9   10   11  Car  Car  Car    120.003
  10   11   12  Car  Car  Car    119.996
  11   12   13  Car  Car  Car    119.996
  11   12   15  Car  Car   C3    120.001
  13   12   15  Car  Car   C3    120.003
  12   13   14  Car  Car  Car    120.003
   9   14   13  Car  Car  Car    120.001
  12   15   16  Car   C3   C3    119.999
  15   16   17   C3   C3   N3    119.999
  16   17   18   C3   N3   C3    119.999
  16   17   22   C3   N3   C3    120.001
  18   17   22   C3   N3   C3    120.001
  17   18   19   N3   C3   C3    119.999
  18   19   20   C3   C3   N3    120.001
  19   20   21   C3   N3   C3    120.001
  19   20   23   C3   N3   C3    120.001
  21   20   23   C3   N3   C3    119.999
  20   21   22   N3   C3   C3    119.999
  17   22   21   N3   C3   C3    120.001


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