2-chloro-N-{[(4-chlorophenyl)carbamoyl]methyl}-N-methylacetamide

• ChemBase ID: 242926
• Molecular Formular: C11H12Cl2N2O2
• Molecular Mass: 275.13118
• Monoisotopic Mass: 274.02758299
• SMILES: C(=O)(CN(C(=O)CCl)C)Nc1ccc(Cl)cc1
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H12Cl2N2O2/c1-15(11(17)6-12)7-10(16)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,14,16)
• InChIKey: SWDWMDRPDBBGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373478
• PubChem SID: 164298836
• PubChem CID: 2535094

CALCULATED PROPERTIES

• Acid pKa: 13.42877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4707375
• LogD (pH = 7.4): 1.4707371
• Log P: 1.4707375
• Molar Refractivity: 68.1792 cm^3
• Polarizability: 25.734253 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.224

Product Information

• Purity: 95%