N-(1-(4-chlorophenyl)ethyl)-2-cyanohexanamide

ID: ALA2286936

PubChem CID: 14774359

Max Phase: Preclinical

Molecular Formula: C15H19ClN2O

Molecular Weight: 278.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(C#N)C(=O)NC(C)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H19ClN2O/c1-3-4-5-13(10-17)15(19)18-11(2)12-6-8-14(16)9-7-12/h6-9,11,13H,3-5H2,1-2H3,(H,18,19)

Standard InChI Key:  ZTRBPIWLPGPGAG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   28.2693  -11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2618  -12.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9666  -12.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6794  -12.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6829  -11.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9775  -10.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3912  -12.4664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.5579  -10.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5641   -9.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8403  -11.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1289  -10.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4114  -11.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1352   -9.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4051  -12.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4007  -12.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6999  -10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9824  -11.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2710  -10.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5534  -11.1765    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
  4  7  1  0
  1  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  3  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286936

   N-[1-(4-chlorophenyl)ethyl]-2-cyanohexanamide

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: 278.78

Molecular Weight (Monoisotopic): 278.1186

AlogP: 3.85

#Rotatable Bonds: 6

Polar Surface Area: 52.89

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.58

CX Basic pKa: ┄

CX LogP: 3.77

CX LogD: 3.76

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -1.02

References

1. MANABE A, MAEDA K, ENOMOTO M, TAKANO H, KATOH T, YAMADA Y, OGURI Y.  (2002)  Synthesis and Fungicidal Activity of -Cyanoacetamide Derivatives: Discovery of a New Rice Blast Fungicide, Diclocymet (S-2900),  27  (3): [10.1584/jpestics.27.257]

Source

Source(1):

• Scientific Literature