N'-(4-chlorophenyl)-N'-(4-methoxybenzyl)-N,N-dimethylethane-1,2-diamine

ID: ALA4576383

PubChem CID: 155552013

Max Phase: Preclinical

Molecular Formula: C18H23ClN2O

Molecular Weight: 318.85

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H23ClN2O/c1-20(2)12-13-21(17-8-6-16(19)7-9-17)14-15-4-10-18(22-3)11-5-15/h4-11H,12-14H2,1-3H3

Standard InChI Key:  VSYBZXQXGXRJKA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   22.6860   -2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6848   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3929   -3.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1025   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0997   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3911   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3927   -4.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6849   -4.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1003   -4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8081   -4.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5157   -4.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2235   -4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5155   -5.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9772   -4.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9799   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2732   -3.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5644   -3.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5668   -4.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2742   -4.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8562   -3.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8553   -2.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3886   -1.1966    0.0000 Cl  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:

   

   ALA4576383

   ---

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: 318.85

Molecular Weight (Monoisotopic): 318.1499

AlogP: 3.92

#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: 8.89

CX LogP: 4.27

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.17

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