N'-(4-methoxyphenethyl)-N,N-dimethyl-N'-(pyridin-2-yl)ethane-1,2-diamine

ID: ALA4529352

PubChem CID: 155545318

Max Phase: Preclinical

Molecular Formula: C18H25N3O

Molecular Weight: 299.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCN(CCN(C)C)c2ccccn2)cc1

Standard InChI:  InChI=1S/C18H25N3O/c1-20(2)14-15-21(18-6-4-5-12-19-18)13-11-16-7-9-17(22-3)10-8-16/h4-10,12H,11,13-15H2,1-3H3

Standard InChI Key:  ILDRWCXOUQSXKM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.1314  -13.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1303  -14.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8383  -14.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5480  -14.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452  -13.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8365  -12.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8381  -15.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1303  -15.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5457  -15.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2535  -15.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9611  -15.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6690  -15.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9609  -16.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4227  -15.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149  -15.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105  -15.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3032  -15.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026  -16.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0151  -16.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7195  -16.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953  -16.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871  -16.4636    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  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4529352

   ---

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: 299.42

Molecular Weight (Monoisotopic): 299.1998

AlogP: 2.70

#Rotatable Bonds: 8

Polar Surface Area: 28.60

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.77

CX LogP: 3.33

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -0.98

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