SID47196136

ID: ALA3212860

PubChem CID: 1818683

Max Phase: Preclinical

Molecular Formula: C15H18N2O

Molecular Weight: 242.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOc1ccc(/N=C/c2ccc[nH]2)cc1

Standard InChI:  InChI=1S/C15H18N2O/c1-2-3-11-18-15-8-6-13(7-9-15)17-12-14-5-4-10-16-14/h4-10,12,16H,2-3,11H2,1H3/b17-12+

Standard InChI Key:  YBETVXPHSLSWEM-SFQUDFHCSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 O   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
   -5.3382    2.9741    0.0000 N   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
   -5.2003    1.4932    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
    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
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5517    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5554    1.9869    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
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1 15  1  0
  2  4  1  0
  2 11  2  0
  3  6  1  0
  3 13  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7  9  1  0
  8 10  2  0
 12 14  1  0
 13 14  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212860

   4-butoxy-N-(1H-pyrrol-2-ylmethylene)aniline

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: 242.32

Molecular Weight (Monoisotopic): 242.1419

AlogP: 3.94

#Rotatable Bonds: 6

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.94

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.60

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays