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

• ChemBase ID: 234562
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: C(=O)(N(CC(=O)Nc1c(CC)cccc1)C)C(Cl)C
• Canonical SMILES: CCc1ccccc1NC(=O)CN(C(=O)C(Cl)C)C
• InChI: InChI=1S/C14H19ClN2O2/c1-4-11-7-5-6-8-12(11)16-13(18)9-17(3)14(19)10(2)15/h5-8,10H,4,9H2,1-3H3,(H,16,18)
• InChIKey: LUKTUOKMZDUYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05273637
• PubChem SID: 164290472
• PubChem CID: 3434499

CALCULATED PROPERTIES

• Acid pKa: 13.549633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3934472
• LogD (pH = 7.4): 2.393447
• Log P: 2.3934472
• Molar Refractivity: 77.5105 cm^3
• Polarizability: 29.231127 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%