N-(1-(4-chlorophenyl)ethyl)-2-cyano-4-methylpentanamide

ID: ALA2286935

PubChem CID: 14774355

Max Phase: Preclinical

Molecular Formula: C15H19ClN2O

Molecular Weight: 278.78

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H19ClN2O/c1-10(2)8-13(9-17)15(19)18-11(3)12-4-6-14(16)7-5-12/h4-7,10-11,13H,8H2,1-3H3,(H,18,19)

Standard InChI Key:  JJHBARIXUKVKRV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.1515  -16.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441  -16.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488  -17.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615  -16.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651  -16.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598  -15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735  -17.3745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4402  -15.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464  -14.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226  -16.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112  -15.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936  -16.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174  -14.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875  -16.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830  -17.7562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823  -15.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648  -16.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533  -15.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585  -16.9204    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
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286935

   N-[1-(4-chlorophenyl)ethyl]-2-cyano-4-methylpentanamide

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: 3.70

#Rotatable Bonds: 5

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: 9.55

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.60

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -1.16

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