2-chloro-N-methyl-N-{[(4-methylphenyl)carbamoyl]methyl}propanamide

• ChemBase ID: 238284
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: C(=O)(N(CC(=O)Nc1ccc(cc1)C)C)C(Cl)C
• Canonical SMILES: O=C(CN(C(=O)C(Cl)C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C13H17ClN2O2/c1-9-4-6-11(7-5-9)15-12(17)8-16(3)13(18)10(2)14/h4-7,10H,8H2,1-3H3,(H,15,17)
• InChIKey: GEUVGGDJTMBROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-{[(4-methylphenyl)carbamoyl]methyl}propanamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-{[(4-methylphenyl)carbamoyl]methyl}propanamide
• Synonyms: 2-chloro-N-methyl-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}propanamide

Database IDs

• MDL Number: MFCD06655142
• PubChem SID: 164294194
• PubChem CID: 3861612

CALCULATED PROPERTIES

• Acid pKa: 13.775445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9488784
• LogD (pH = 7.4): 1.9488783
• Log P: 1.9488784
• Molar Refractivity: 72.9095 cm^3
• Polarizability: 27.396826 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.281

Product Information

• Purity: 95%