N-(2-aminoethyl)-2,2-diphenylcyclopropane-1-carboxamide

• ChemBase ID: 160062
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: NCCNC(=O)C1C(C1)(c1ccccc1)c1ccccc1
• Canonical SMILES: NCCNC(=O)C1CC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H20N2O/c19-11-12-20-17(21)16-13-18(16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13,19H2,(H,20,21)
• InChIKey: CKHJAVDELQIPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2,2-diphenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)-2,2-diphenylcyclopropane-1-carboxamide
• Synonyms: N-(2-Aminoethyl)-2,2-diphenylcyclopropanecarboxamide

Database IDs

• CAS Number: 109546-07-8
• PubChem SID: 162254197
• PubChem CID: 71313215

CALCULATED PROPERTIES

• Log P: 2.0308743
• Molar Refractivity: 94.4197 cm^3
• Polarizability: 33.003666 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.897307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9109319
• LogD (pH = 7.4): 0.28275794

DETAILS

Toronto Research Chemicals - A607890

N-(2-Aminoethyl)-2,2-diphenylcyclopropanecarboxamide is an intermediate in the synthesis of Cibenzoline (Cifenline).

REFERENCES

• Ross, A.J., et al.: J. Pharmaceut. Sci., 76, 306 (1987)