N-tert-butyl-5-chloro-2-(2-chloro-N-methylacetamido)benzamide

• ChemBase ID: 81448
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: N(c1ccc(cc1C(=O)NC(C)(C)C)Cl)(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1C(=O)NC(C)(C)C)Cl)C
• InChI: InChI=1S/C14H18Cl2N2O2/c1-14(2,3)17-13(20)10-7-9(16)5-6-11(10)18(4)12(19)8-15/h5-7H,8H2,1-4H3,(H,17,20)
• InChIKey: IPCKBPHFQLCOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-5-chloro-2-(2-chloro-N-methylacetamido)benzamide
• IUPAC Traditional name: N-tert-butyl-5-chloro-2-(2-chloro-N-methylacetamido)benzamide
• Synonyms: N-(tert-butyl)-5-chloro-2-[(2-chloroacetyl)(methyl)amino]benzamide

Database IDs

• MDL Number: MFCD01570112
• PubChem SID: 162068567
• PubChem CID: 2777344

CALCULATED PROPERTIES

• Acid pKa: 14.223122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3446865
• LogD (pH = 7.4): 2.3446867
• Log P: 2.3446867
• Molar Refractivity: 81.3756 cm^3
• Polarizability: 31.0082 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true