2-chloro-N-{[(3-methoxyphenyl)carbamoyl]methyl}-N-methylacetamide

• ChemBase ID: 251519
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: C(=O)(Nc1cc(OC)ccc1)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1cccc(c1)OC)C
• InChI: InChI=1S/C12H15ClN2O3/c1-15(12(17)7-13)8-11(16)14-9-4-3-5-10(6-9)18-2/h3-6H,7-8H2,1-2H3,(H,14,16)
• InChIKey: BYHQWGOWUCPCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(3-methoxyphenyl)carbamoyl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-{[(3-methoxyphenyl)carbamoyl]methyl}-N-methylacetamide
• Synonyms: 2-chloro-N-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-N-methylacetamide

Database IDs

• MDL Number: MFCD09040344
• PubChem SID: 164307429
• PubChem CID: 16226884

CALCULATED PROPERTIES

• Acid pKa: 13.117095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70902157
• LogD (pH = 7.4): 0.70902073
• Log P: 0.70902157
• Molar Refractivity: 69.8376 cm^3
• Polarizability: 26.35457 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%