2-[N-(butan-2-yl)-2-chloroacetamido]-N-(2,3-dimethylphenyl)acetamide

• ChemBase ID: 234560
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: N(C(=O)CCl)(CC(=O)Nc1c(c(ccc1)C)C)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCl)CC(=O)Nc1cccc(c1C)C)C
• InChI: InChI=1S/C16H23ClN2O2/c1-5-12(3)19(16(21)9-17)10-15(20)18-14-8-6-7-11(2)13(14)4/h6-8,12H,5,9-10H2,1-4H3,(H,18,20)
• InChIKey: XVJNUDNRQNJXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(butan-2-yl)-2-chloroacetamido]-N-(2,3-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-{[(2,3-dimethylphenyl)carbamoyl]methyl}-N-(sec-butyl)acetamide
• Synonyms: 2-[sec-butyl(chloroacetyl)amino]-N-(2,3-dimethylphenyl)acetamide

Database IDs

• MDL Number: MFCD05273638
• PubChem SID: 164290470
• PubChem CID: 5009750

CALCULATED PROPERTIES

• Acid pKa: 13.620019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.189441
• LogD (pH = 7.4): 3.1894407
• Log P: 3.189441
• Molar Refractivity: 87.1482 cm^3
• Polarizability: 32.82723 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.918

Product Information

• Purity: 95%