N-[4-tert-butyl-2-(2-chloroacetamido)phenyl]-2-chloroacetamide

• ChemBase ID: 84326
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: N(c1c(ccc(c1)C(C)(C)C)NC(=O)CCl)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1NC(=O)CCl)C(C)(C)C
• InChI: InChI=1S/C14H18Cl2N2O2/c1-14(2,3)9-4-5-10(17-12(19)7-15)11(6-9)18-13(20)8-16/h4-6H,7-8H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: CVSUMWXYEGUVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-tert-butyl-2-(2-chloroacetamido)phenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[4-tert-butyl-2-(2-chloroacetamido)phenyl]-2-chloroacetamide
• Synonyms: N1-{4-(tert-butyl)-2-[(2-chloroacetyl)amino]phenyl}-2-chloroacetamide

Database IDs

• MDL Number: MFCD00831559
• PubChem SID: 162071442
• PubChem CID: 2781890

CALCULATED PROPERTIES

• Acid pKa: 12.148771
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0684104
• LogD (pH = 7.4): 3.068403
• Log P: 3.0684104
• Molar Refractivity: 83.9563 cm^3
• Polarizability: 31.086588 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true