2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenylacetate

• ChemBase ID: 1260
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: O(C(c1ccccc1)(c1ccccc1)C(=O)OCCN(C)C)CC
• Canonical SMILES: CCOC(c1ccccc1)(c1ccccc1)C(=O)OCCN(C)C
• InChI: InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3
• InChIKey: RHUWRJWFHUKVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenylacetate
• IUPAC Traditional name: dimenoxadol
• Synonyms: Dimenoxadol

Database IDs

• CAS Number: 509-78-4
• PubChem SID: 160964720; 46506064
• PubChem CID: 17036

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9042276
• LogD (pH = 7.4): 2.665685
• Log P: 3.7220201
• Molar Refractivity: 95.7701 cm^3
• Polarizability: 37.633137 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.43
• LOG S: -4.03
• Solubility (Water): 3.04e-02 g/l

DETAILS

DrugBank - DB01461

Drug information: illicit; experimental