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

• ChemBase ID: 234501
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: C(=O)(Nc1c(CC)cccc1)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccccc1CC)C
• InChI: InChI=1S/C13H17ClN2O2/c1-3-10-6-4-5-7-11(10)15-12(17)9-16(2)13(18)8-14/h4-7H,3,8-9H2,1-2H3,(H,15,17)
• InChIKey: IJSPOXPOJXUETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05273560
• PubChem SID: 164290411
• PubChem CID: 2110804

CALCULATED PROPERTIES

• Acid pKa: 13.549644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8246828
• LogD (pH = 7.4): 1.8246826
• Log P: 1.8246828
• Molar Refractivity: 73.0166 cm^3
• Polarizability: 27.396034 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.411

Product Information

• Purity: 95%