6-(dimethylamino)-4,4-diphenylhexan-3-one

• ChemBase ID: 128663
• Molecular Formular: C20H25NO
• Molecular Mass: 295.4186
• Monoisotopic Mass: 295.19361443
• SMILES: O=C(C(c1ccccc1)(c1ccccc1)CCN(C)C)CC
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)CCN(C)C
• InChI: InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3
• InChIKey: WCJFBSYALHQBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-4,4-diphenylhexan-3-one
• IUPAC Traditional name: normethadone
• Brand Name: Cophylac
• Synonyms: Normethadone

Database IDs

• CAS Number: 467-85-6
• PubChem SID: 162222970
• PubChem CID: 10090
• ATC CODE: R05DA06
• CHEMBL: 346331
• Chemspider ID: 9687
• KEGG ID: D07384
• Unique Ingredient Identifier: KR2L2A68XL
• Wikipedia Title: Normethadone

CALCULATED PROPERTIES

• Acid pKa: 18.795527
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4835465
• LogD (pH = 7.4): 3.147492
• Log P: 4.5905967
• Molar Refractivity: 92.8501 cm^3
• Polarizability: 36.322643 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I (Canada); Schedule I (US)