3,3-dimethyl-2-methylidene-N-(4-methylphenyl)bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193317
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C18H23NO/c1-12-5-7-15(8-6-12)19-16(20)18-10-9-14(11-18)17(3,4)13(18)2/h5-8,14H,2,9-11H2,1,3-4H3,(H,19,20)
• InChIKey: ABHRTSZRXZVMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-methylidene-N-(4-methylphenyl)bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 3,3-dimethyl-2-methylidene-N-(4-methylphenyl)bicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164249227
• PubChem CID: 4367686

CALCULATED PROPERTIES

• Acid pKa: 14.00446
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.299058
• LogD (pH = 7.4): 4.299058
• Log P: 4.299058
• Molar Refractivity: 83.1606 cm^3
• Polarizability: 31.86842 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds