2-chloro-N-(1-(2,4-dimethylphenyl)-2-methylprop-1-enyl)-N-(2-methoxyethyl)acetamide

ID: ALA2288060

Chembl Id: CHEMBL2288060

PubChem CID: 15137843

Max Phase: Preclinical

Molecular Formula: C17H24ClNO2

Molecular Weight: 309.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN(C(=O)CCl)C(=C(C)C)c1ccc(C)cc1C

Standard InChI:  InChI=1S/C17H24ClNO2/c1-12(2)17(15-7-6-13(3)10-14(15)4)19(8-9-21-5)16(20)11-18/h6-7,10H,8-9,11H2,1-5H3

Standard InChI Key:  RWDIWFOHLWHXDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288060

   2-chloro-N-[1-(2,4-dimethylphenyl)-2-methylprop-1-enyl]-N-(2-methoxyethyl)acetamide

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: 309.84

Molecular Weight (Monoisotopic): 309.1496

AlogP: 3.77

#Rotatable Bonds: 6

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -0.79

References

1. OKAMOTO H, KATO S, KOBUTANI T, OGASAWARA M, KONNAI M, TAKEMATSU T.  (1991)  Herbicidally Active N-(1-Arylethenyl)-2-chloroacetamides Bearing an Alkyloxyalkyl Moiety.,  55  (11): [10.1271/bbb1961.55.2737]

Source

Source(1):

• Scientific Literature