2-chloro-N-{[(2-methylphenyl)carbamoyl]methyl}-N-propylacetamide

• ChemBase ID: 233312
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: C(=O)(Nc1c(C)cccc1)CN(C(=O)CCl)CCC
• Canonical SMILES: CCCN(C(=O)CCl)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C14H19ClN2O2/c1-3-8-17(14(19)9-15)10-13(18)16-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,16,18)
• InChIKey: IOXPLAHNJGONKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04638753
• PubChem SID: 164289222
• PubChem CID: 2414087

CALCULATED PROPERTIES

• Acid pKa: 13.608677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2594445
• LogD (pH = 7.4): 2.2594442
• Log P: 2.2594445
• Molar Refractivity: 77.6882 cm^3
• Polarizability: 29.23096 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.16

Product Information

• Purity: 95%