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

ID: ALA2286938

PubChem CID: 61874574

Max Phase: Preclinical

Molecular Formula: C12H13ClN2O

Molecular Weight: 236.70

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H13ClN2O/c1-8(7-14)12(16)15-9(2)10-3-5-11(13)6-4-10/h3-6,8-9H,1-2H3,(H,15,16)

Standard InChI Key:  IIZQKMZNTUOVQN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   11.9358  -11.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9282  -12.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6330  -12.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458  -12.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494  -11.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6440  -11.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0578  -12.7085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2244  -11.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2305  -10.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5067  -11.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7953  -11.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0777  -11.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8015  -10.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0715  -12.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671  -13.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663  -11.0222    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
M  END

Alternative Forms

1. Parent:

   

   ALA2286938

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

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: 236.70

Molecular Weight (Monoisotopic): 236.0716

AlogP: 2.68

#Rotatable Bonds: 3

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: 9.46

CX Basic pKa: ┄

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.88

Np Likeness Score: -1.40

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