6-(methylamino)-4,4-diphenylheptan-3-yl acetate

• ChemBase ID: 128652
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: O=C(OC(C(c1ccccc1)(c1ccccc1)CC(NC)C)CC)C
• Canonical SMILES: CCC(C(c1ccccc1)(c1ccccc1)CC(NC)C)OC(=O)C
• InChI: InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3
• InChIKey: VWCUGCYZZGRKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylamino)-4,4-diphenylheptan-3-yl acetate
• IUPAC Traditional name: 6-(methylamino)-4,4-diphenylheptan-3-yl acetate
• Synonyms: Noracymethadol

Database IDs

• CAS Number: 1477-39-0
• PubChem SID: 162222959
• PubChem CID: 15129
• Chemspider ID: 14400
• Wikipedia Title: Noracymethadol

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2705826
• LogD (pH = 7.4): 1.7387435
• Log P: 4.5017214
• Molar Refractivity: 112.5629 cm^3
• Polarizability: 40.66775 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I (US)