N'-(4-methoxybenzyl)-N,N-dimethyl-N'-(p-tolyl)ethane-1,2-diamine

ID: ALA4546089

PubChem CID: 155553437

Max Phase: Preclinical

Molecular Formula: C19H26N2O

Molecular Weight: 298.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CN(CCN(C)C)c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C19H26N2O/c1-16-5-9-18(10-6-16)21(14-13-20(2)3)15-17-7-11-19(22-4)12-8-17/h5-12H,13-15H2,1-4H3

Standard InChI Key:  HPLSAMULUPHHMM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   23.8044   -8.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8033   -9.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5113   -9.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2210   -9.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2182   -8.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5095   -8.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5111  -10.5725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8033  -10.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2187  -10.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9266  -10.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6342  -10.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3420  -10.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6340  -11.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0957  -10.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0984   -9.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3916   -9.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6829   -9.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6853  -10.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3926  -10.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9747   -9.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9738   -8.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5071   -7.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
  6 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4546089

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 298.43

Molecular Weight (Monoisotopic): 298.2045

AlogP: 3.57

#Rotatable Bonds: 7

Polar Surface Area: 15.71

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.92

CX LogP: 4.18

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.05

References

1. Zhou S, Huang G, Chen G..  (2019)  Design, synthesis and biological activity of a novel ethylenediamine derivatives as H1 receptor antagonists.,  27  (24): [PMID:31703894] [10.1016/j.bmc.2019.115127]

Source

Source(1):

• Scientific Literature