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

• ChemBase ID: 234582
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: c1(NC(=O)CNC(=O)CCl)c(cccc1C)C
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C12H15ClN2O2/c1-8-4-3-5-9(2)12(8)15-11(17)7-14-10(16)6-13/h3-5H,6-7H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: IXRQNCHWPHONLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05273566
• PubChem SID: 164290492
• PubChem CID: 2110812

CALCULATED PROPERTIES

• Acid pKa: 10.6117325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6698565
• LogD (pH = 7.4): 1.6696233
• Log P: 1.6698595
• Molar Refractivity: 68.5601 cm^3
• Polarizability: 25.490505 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.521

Product Information

• Purity: 95%