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3,4-diamino-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)benzamide
3,4-diamino-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)benzamide
ID: BP-11751
Supplier:BroadPharm

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SMILES:c1(c(ccc(c1)C(=O)Nc1ccc(cc1)CN1CCN(CC1)C)N)N	
FORMULA: C19H25N5O
MASS: 339.4347
EXACT MASS: 339.2059104
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5854     1.7979     1.5854     1.0374     0.5979     1.0374 
   N   8    2.0748     2.1598     1.7968     1.1969     1.0356     1.5839 
   C   9    2.6098     2.7440     2.3947     1.7947     1.5819     2.0730 
   C  10    3.1123     3.1694     2.7441     2.1579     2.0731     2.6101 
   C  11    3.6442     3.7415     3.3352     2.7441     2.6099     3.1123 
   C  12    3.7415     3.9290     3.5948     2.9948     2.7441     3.1694 
   C  13    3.3352     3.5948     3.3358     2.7448     2.3948     2.7441 
   C  14    2.7440     2.9947     2.7447     2.1586     1.7947     2.1578 
   C  15    4.3211     4.5245     4.1948     3.5948     3.3352     3.7415 
   N  16    4.7568     4.9057     4.5245     3.9290     3.7415     4.1945 
   O  17    1.7968     2.1598     2.0748     1.5838     1.0356     1.1968 
   N  18    0.5979     1.0374     1.5854     1.7979     1.5854     1.0374 
   N  19    1.0375     0.5979     1.0374     1.5854     1.7979     1.5855 
   C  20    4.6807     4.7568     4.3211     3.7415     3.6442     4.1515 
   C  21    5.1907     5.2251     4.7568     4.1945     4.1515     4.6808 
   N  22    5.7181     5.7806     5.3274     4.7568     4.6807     5.1907 
   C  23    5.7806     5.9037     5.4936     4.9057     4.7568     5.2251 
   C  24    5.3274     5.4936     5.1210     4.5245     4.3211     4.7568 
   C  25    6.2281     6.2569     5.7790     5.2235     5.1889     5.7164 

              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    1.5840     1.0375     0.6001     0.0000 
   C  11    2.0749     1.5855     1.0393     0.6000     0.0000 
   C  12    2.1599     1.7979     1.2001     1.0392     0.6000     0.0000 
   C  13    1.7969     1.5855     1.0393     1.2000     1.0392     0.6000 
   C  14    1.1969     1.0374     0.6000     1.0393     1.2001     1.0393 
   C  15    2.7462     2.3979     1.8000     1.5874     1.0392     0.6000 
   N  16    3.1714     2.7475     2.1634     1.8000     1.2000     1.0392 
   O  17    0.5979     1.0356     1.1958     1.7959     2.1593     2.0749 
   N  18    2.0748     2.6098     3.1104     3.6425     4.1497     4.1929 
   N  19    2.3958     2.7440     3.3331     3.7395     4.3191     4.5224 
   C  20    3.1141     2.6134     2.0785     1.5874     1.0392     1.2000 
   C  21    3.6461     3.1159     2.6154     2.0784     1.5874     1.8000 
   N  22    4.1533     3.6478     3.1177     2.6153     2.0784     2.1633 
   C  23    4.1964     3.7450     3.1749     2.7495     2.1633     2.0784 
   C  24    3.7435     3.3386     2.7496     2.3999     1.8000     1.5874 
   C  25    4.6807     4.1533     3.6478     3.1158     2.6133     2.7474 

              C  13      C  14      C  15      N  16      O  17      N  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6001     0.0000 
   C  15    1.0392     1.5875     0.0000 
   N  16    1.5874     2.0785     0.6000     0.0000 
   O  17    1.5844     1.0356     2.6120     3.1141     0.0000 
   N  18    3.7400     3.1677     4.7552     5.2235     2.1592     0.0000 
   N  19    4.1927     3.5926     5.1189     5.4916     2.7440     1.1979 
   C  20    1.8000     2.1634     1.0392     0.6000     3.1710     5.1889 
   C  21    2.3999     2.7496     1.5874     1.0392     3.7430     5.7164 
   N  22    2.7495     3.1749     1.8000     1.2000     4.1961     6.2281 
   C  23    2.6153     3.1177     1.5874     1.0392     4.1533     6.2569 
   C  24    2.0784     2.6154     1.0392     0.6000     3.6462     5.7790 
   C  25    3.3385     3.7450     2.3978     1.7979     4.7564     6.7525 

              N  19      C  20      C  21      N  22      C  23      C  24
              ------------------------------------------------------------------
   N  19    0.0000 
   C  20    5.3254     0.0000 
   C  21    5.7787     0.6000     0.0000 
   N  22    6.3423     1.0392     0.6000     0.0000 
   C  23    6.4824     1.2000     1.0392     0.6000     0.0000 
   C  24    6.0818     1.0392     1.2000     1.0392     0.6000     0.0000 
   C  25    6.8055     1.5854     1.0374     0.5979     1.0374     1.5854 

              C  25
              -----------
   C  25    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   -0.1754455250
   C   9    0.0736596476
   C  10    0.0163284630
   C  11   -0.0015826867
   C  12   -0.0060568714
   C  13   -0.0015826867
   C  14    0.0163284630
   C  15    0.0992161234
   N  16   -0.2665216935
   O  17   -0.2680079272
   N  18   -0.1266424690
   N  19   -0.1266443670
   C  20    0.0899216820
   C  21    0.0897127214
   N  22   -0.2691150180
   C  23    0.0897127214
   C  24    0.0899216820
   C  25    0.0897050615


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   6    1   18  Car  Car  Npl    120.004
   2    1   18  Car  Car  Npl    119.996
   1    2    3  Car  Car  Car    120.001
   3    2   19  Car  Car  Npl    119.995
   1    2   19  Car  Car  Npl    120.004
   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   17  Car   C2   O2    119.996
   8    7   17  Nam   C2   O2    119.996
   7    8    9   C2  Nam  Car    120.009
   8    9   10  Nam  Car  Car    120.008
   8    9   14  Nam  Car  Car    119.996
  10    9   14  Car  Car  Car    119.996
   9   10   11  Car  Car  Car    120.003
  10   11   12  Car  Car  Car    120.001
  11   12   13  Car  Car  Car    120.001
  11   12   15  Car  Car   C3    120.001
  13   12   15  Car  Car   C3    119.999
  12   13   14  Car  Car  Car    120.003
   9   14   13  Car  Car  Car    119.996
  12   15   16  Car   C3   N3    119.999
  15   16   20   C3   N3   C3    120.001
  15   16   24   C3   N3   C3    119.999
  20   16   24   C3   N3   C3    120.001
  16   20   21   N3   C3   C3    120.001
  20   21   22   C3   C3   N3    119.999
  21   22   23   C3   N3   C3    120.001
  21   22   25   C3   N3   C3    120.004
  23   22   25   C3   N3   C3    119.996
  22   23   24   N3   C3   C3    120.001
  16   24   23   N3   C3   C3    119.999


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