2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N-methylacetamide

• ChemBase ID: 251464
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c1(NC(=O)CN(C(=O)CCl)C)c(cccc1C)C
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1c(C)cccc1C)C
• InChI: InChI=1S/C13H17ClN2O2/c1-9-5-4-6-10(2)13(9)15-11(17)8-16(3)12(18)7-14/h4-6H,7-8H2,1-3H3,(H,15,17)
• InChIKey: MCHUQQYAUGUWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N-methylacetamide
• Synonyms: 2-chloro-N-{2-[(2,6-dimethylphenyl)amino]-2-oxoethyl}-N-methylacetamide

Database IDs

• MDL Number: MFCD09040342
• PubChem SID: 164307374
• PubChem CID: 16226872

CALCULATED PROPERTIES

• Acid pKa: 13.746582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8935356
• LogD (pH = 7.4): 1.8935354
• Log P: 1.8935356
• Molar Refractivity: 73.4568 cm^3
• Polarizability: 27.322699 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.951

Product Information

• Purity: 95%