2-chloro-N-{[(2,4,6-trimethylphenyl)carbamoyl]methyl}acetamide

• ChemBase ID: 235846
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c1(NC(=O)CNC(=O)CCl)c(cc(cc1C)C)C
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C13H17ClN2O2/c1-8-4-9(2)13(10(3)5-8)16-12(18)7-15-11(17)6-14/h4-5H,6-7H2,1-3H3,(H,15,17)(H,16,18)
• InChIKey: FNQXJKYWTSIBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(2,4,6-trimethylphenyl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[(2,4,6-trimethylphenyl)carbamoyl]methyl}acetamide
• Synonyms: 2-chloro-N-[2-(mesitylamino)-2-oxoethyl]acetamide

Database IDs

• MDL Number: MFCD06342746
• PubChem SID: 164291756
• PubChem CID: 2080954

CALCULATED PROPERTIES

• Acid pKa: 10.716084
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1832786
• LogD (pH = 7.4): 2.1830952
• Log P: 2.183281
• Molar Refractivity: 73.6013 cm^3
• Polarizability: 27.247755 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.02

Product Information

• Purity: 95%