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

• ChemBase ID: 251610
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: N(C(=O)CNC(=O)CCl)c1c(CC)cccc1
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C12H15ClN2O2/c1-2-9-5-3-4-6-10(9)15-12(17)8-14-11(16)7-13/h3-6H,2,7-8H2,1H3,(H,14,16)(H,15,17)
• InChIKey: VAUHMZRQSKDSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686656
• PubChem SID: 164307520
• PubChem CID: 25312240

CALCULATED PROPERTIES

• Acid pKa: 10.569282
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6010035
• LogD (pH = 7.4): 1.6007463
• Log P: 1.6010069
• Molar Refractivity: 68.1199 cm^3
• Polarizability: 25.563425 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.981

Product Information

• Purity: 95%