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

• ChemBase ID: 230913
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: C(=O)(CN(C(=O)CCl)C)Nc1ccc(cc1)C
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C12H15ClN2O2/c1-9-3-5-10(6-4-9)14-11(16)8-15(2)12(17)7-13/h3-6H,7-8H2,1-2H3,(H,14,16)
• InChIKey: VTCGNTYQBBRWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-{[(4-methylphenyl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-{[(4-methylphenyl)carbamoyl]methyl}acetamide
• Synonyms: 2-Chloro-N-methyl-N-(p-tolylcarbamoyl-methyl)-acetamide

Database IDs

• MDL Number: MFCD03952877
• PubChem SID: 164286823
• PubChem CID: 2426768

CALCULATED PROPERTIES

• Acid pKa: 13.775459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3801142
• LogD (pH = 7.4): 1.3801141
• Log P: 1.3801142
• Molar Refractivity: 68.4156 cm^3
• Polarizability: 25.563278 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 147°C
• Hydrophobicity(logP): 1.752

Product Information

• Purity: 95%