SID7974597

ID: ALA1604705

PubChem CID: 2865212

Max Phase: Preclinical

Molecular Formula: C14H20N2O2

Molecular Weight: 248.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1cccc(C(=O)NCC2CCCO2)c1

Standard InChI:  InChI=1S/C14H20N2O2/c1-16(2)12-6-3-5-11(9-12)14(17)15-10-13-7-4-8-18-13/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,15,17)

Standard InChI Key:  SUNHVMALZKDCNK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.5313   -3.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -0.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    1.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -3.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -4.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -4.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 15  1  0
  2  6  2  0
  3  6  1  0
  3 12  1  0
  4  7  1  0
  4 17  1  0
  4 18  1  0
  5  6  1  0
  5  8  2  0
  5  9  1  0
  7  8  1  0
  7 11  2  0
  9 13  2  0
 10 12  1  0
 10 14  1  0
 11 13  1  0
 14 16  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604705

   3-(dimethylamino)-N-(oxolan-2-ylmethyl)benzamide

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: 248.33

Molecular Weight (Monoisotopic): 248.1525

AlogP: 1.66

#Rotatable Bonds: 4

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.74

CX LogP: 1.57

CX LogD: 1.57

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.88

Np Likeness Score: -1.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays