2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate

• ChemBase ID: 4366
• Molecular Formular: C20H33NO3
• Molecular Mass: 335.48092
• Monoisotopic Mass: 335.24604392
• SMILES: O(C(=O)C(CC)(CC)c1ccccc1)CCOCCN(CC)CC
• Canonical SMILES: CCN(CCOCCOC(=O)C(c1ccccc1)(CC)CC)CC
• InChI: InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3
• InChIKey: IQADUMSPOQKAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
• IUPAC Traditional name: oxeladin citrate
• Synonyms: 2-(2-Diethylaminoethoxy)ethyl 2-ethyl-2-phenylbutyrate; Oxeladina [inn-spanish]; Oxeladine [inn-french]; Oxeladinum [inn-latin]; Oxeladin

Database IDs

• CAS Number: 468-61-1
• PubChem SID: 46508573; 160967798
• PubChem CID: 4619

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.070624
• LogD (pH = 7.4): 2.425252
• Log P: 4.430311
• Molar Refractivity: 98.972 cm^3
• Polarizability: 39.096817 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.62
• LOG S: -4.33
• Solubility (Water): 1.58e-02 g/l

DETAILS

DrugBank - DB04822

• Drug Groups: withdrawn
• Description: Withdrawn from the Canadian, US, and UK markets in 1976 due to carcinogenicity.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia