N-(3-benzoylpyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 176809
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1cnc(c(c1)C(=O)c1ccccc1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncccc1C(=O)c1ccccc1
• InChI: InChI=1S/C17H18N2O2/c1-17(2,3)16(21)19-15-13(10-7-11-18-15)14(20)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,18,19,21)
• InChIKey: STYYYMXRFDMQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzoylpyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-benzoylpyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(3-Benzoyl-2-pyridinyl)-2,2-dimethyl-propanamide; Phenyl 2-Pivaloylamino-3-pyridyl Ketone; 2-Pivaloylamino-3-benzoylpyridine

Database IDs

• CAS Number: 125867-32-5
• PubChem SID: 164232719
• PubChem CID: 1484937

CALCULATED PROPERTIES

• Acid pKa: 11.507623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.495616
• LogD (pH = 7.4): 4.496586
• Log P: 4.4966307
• Molar Refractivity: 83.3555 cm^3
• Polarizability: 31.487896 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid