ethyl 4-(morpholin-4-yl)-2,2-diphenylbutanoate

• ChemBase ID: 1273
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: O1CCN(CCC(c2ccccc2)(c2ccccc2)C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3
• InChIKey: LQGIXNQCOXNCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(morpholin-4-yl)-2,2-diphenylbutanoate
• IUPAC Traditional name: dioxaphetyl butyrate
• Synonyms: Dioxaphetyl butyrate; Amidalgon; Spasmoxal

Database IDs

• CAS Number: 467-86-7
• PubChem SID: 46507448; 160964733
• PubChem CID: 48194
• Unique Ingredient Identifier: G751H98FY4
• Wikipedia Title: Dioxaphetyl_butyrate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4458315
• LogD (pH = 7.4): 3.7290084
• Log P: 3.844637
• Molar Refractivity: 103.2643 cm^3
• Polarizability: 40.59616 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.76
• LOG S: -4.36
• Solubility (Water): 1.54e-02 g/l

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral, Other ROA Unknown
• Legal Status: C (US)

DETAILS

DrugBank - DB01475

Drug information: illicit; experimental