2,2-dimethyl-3-(2-methylprop-1-en-1-yl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide

• ChemBase ID: 181026
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: C1(C(C1C(=O)NCc1ncccc1)C=C(C)C)(C)C
• Canonical SMILES: CC(=CC1C(C1(C)C)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C16H22N2O/c1-11(2)9-13-14(16(13,3)4)15(19)18-10-12-7-5-6-8-17-12/h5-9,13-14H,10H2,1-4H3,(H,18,19)
• InChIKey: UCNBOTAETWBUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide

Database IDs

• PubChem SID: 164236936
• PubChem CID: 4587407

CALCULATED PROPERTIES

• Acid pKa: 14.447295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1881359
• LogD (pH = 7.4): 2.2058873
• Log P: 2.2061188
• Molar Refractivity: 76.8682 cm^3
• Polarizability: 29.928547 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds