N-[6-(2,2-dimethylpropanamido)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase ID: 23734
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1c(nc(cc1)NC(=O)C(C)(C)C)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(n1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-14(2,3)12(19)17-10-8-7-9-11(16-10)18-13(20)15(4,5)6/h7-9H,1-6H3,(H2,16,17,18,19,20)
• InChIKey: VPAGSMLGPQXYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(2,2-dimethylpropanamido)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[6-(2,2-dimethylpropanamido)pyridin-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-[6-(2,2-Dimethyl-propionylamino)-pyridin-2-yl]-2,2-dimethyl-propionamide; N-[6-(2,2-Dimethyl-propionylamino)-pyridin-2-yl]-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 101630-94-8
• MDL Number: MFCD00416154
• PubChem SID: 160987041
• PubChem CID: 3555177

CALCULATED PROPERTIES

• Acid pKa: 11.622588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.017774
• LogD (pH = 7.4): 4.018942
• Log P: 4.018982
• Molar Refractivity: 81.6589 cm^3
• Polarizability: 30.247404 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C15H23N3O2

DETAILS

Sigma Aldrich - ADE000325

Other Notes
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