3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 199854
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(C12CCC(C1)C(C2=C)(C)C)NCCc1ccccc1
• InChI: InChI=1S/C19H25NO/c1-14-18(2,3)16-9-11-19(14,13-16)17(21)20-12-10-15-7-5-4-6-8-15/h4-8,16H,1,9-13H2,2-3H3,(H,20,21)
• InChIKey: ZGPWSXZMGYKAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164255764
• PubChem CID: 2957901

CALCULATED PROPERTIES

• Acid pKa: 16.005503
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.781201
• LogD (pH = 7.4): 3.7812026
• Log P: 3.7812026
• Molar Refractivity: 85.9286 cm^3
• Polarizability: 33.805347 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds