(1-Benzyl-1H-pyridin-4-ylidene)-octyl-amine hydrochloride

ID: ALA544278

PubChem CID: 14576925

Max Phase: Preclinical

Molecular Formula: C20H29ClN2

Molecular Weight: 296.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCN=c1ccn(Cc2ccccc2)cc1.Cl

Standard InChI:  InChI=1S/C20H28N2.ClH/c1-2-3-4-5-6-10-15-21-20-13-16-22(17-14-20)18-19-11-8-7-9-12-19;/h7-9,11-14,16-17H,2-6,10,15,18H2,1H3;1H

Standard InChI Key:  UYTMBNYKBJDQDE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.3915   -2.2520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6990    0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4003    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7394    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  5  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 15 16  1  0
 16 18  1  0
 17 18  1  0
 14 19  1  0
 17 19  1  0
 15 20  1  0
 13 21  1  0
 12 22  2  0
 21 23  2  0
 22 23  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.46

Molecular Weight (Monoisotopic): 296.2252

AlogP: 4.80

#Rotatable Bonds: 9

Polar Surface Area: 17.29

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.51

CX LogP: 5.72

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -0.43

References

1. Wentland MP, Bailey DM, Powles RG, Slee AM, Sedlock DM..  (1988)  The in vitro dental plaque inhibitory properties of a series of N-[1-alkyl-4(1H)-pyridinylidene]alkylamines.,  31  (10): [PMID:3172139] [10.1021/jm00118a030]

Source

Source(1):

• Scientific Literature