2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate

• ChemBase ID: 130393
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: O=C(OCCN(CC)CC)C(O)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)CC
• InChI: InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3
• InChIKey: IVQOFBKHQCTVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate
• IUPAC Traditional name: benactyzine
• Synonyms: Benactyzine

Database IDs

• CAS Number: 302-40-9
• PubChem SID: 162224672
• PubChem CID: 9330
• CHEMBL: 70352
• Chemspider ID: 8966
• KEGG ID: D07498
• Unique Ingredient Identifier: 595EG71R3F
• Wikipedia Title: Benactyzine

CALCULATED PROPERTIES

• Acid pKa: 11.053893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2553569
• LogD (pH = 7.4): 1.8668724
• Log P: 3.4357016
• Molar Refractivity: 95.7675 cm^3
• Polarizability: 37.559242 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only