ethyl 1-methyl-4-phenylazepane-4-carboxylate

• ChemBase ID: 130348
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: O=C(OCC)C1(c2ccccc2)CCN(C)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3
• InChIKey: WGJHHMKQBWSQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-4-phenylazepane-4-carboxylate
• IUPAC Traditional name: ethoheptazine
• Synonyms: Zactane; Ethoheptazine

Database IDs

• CAS Number: 77-15-6
• PubChem SID: 162224627
• PubChem CID: 6469
• CHEMBL: 170797
• Chemspider ID: 6225
• Unique Ingredient Identifier: 3A4G3A848U
• Wikipedia Title: Ethoheptazine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.11597244
• LogD (pH = 7.4): 1.5931022
• Log P: 2.9003692
• Molar Refractivity: 77.0847 cm^3
• Polarizability: 30.309366 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Schedule V (US)