N-(1-(4-chlorophenyl)ethyl)-2-methoxy-3,3-dimethylbutanamide

ID: ALA2286942

PubChem CID: 76334592

Max Phase: Preclinical

Molecular Formula: C15H22ClNO2

Molecular Weight: 283.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(C(=O)NC(C)c1ccc(Cl)cc1)C(C)(C)C

Standard InChI:  InChI=1S/C15H22ClNO2/c1-10(11-6-8-12(16)9-7-11)17-14(18)13(19-5)15(2,3)4/h6-10,13H,1-5H3,(H,17,18)

Standard InChI Key:  SLKPIQQIFVJXCO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   13.0525   -7.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0449   -8.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7498   -8.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4626   -8.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4661   -7.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7608   -6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1746   -8.4332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3411   -6.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3473   -5.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6235   -7.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121   -6.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1944   -7.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9182   -5.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4830   -6.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7654   -7.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4893   -5.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633   -6.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1883   -7.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706   -8.3970    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  1  0
 14 16  1  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286942

   N-[1-(4-chlorophenyl)ethyl]-2-methoxy-3,3-dimethylbutanamide

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: 283.80

Molecular Weight (Monoisotopic): 283.1339

AlogP: 3.58

#Rotatable Bonds: 4

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.27

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.92

Np Likeness Score: -0.82

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]

2. 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