N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide

• ChemBase ID: 1283
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: O(c1cc(C(CC)(CC)CNC(=O)CCCO)ccc1)C
• Canonical SMILES: OCCCC(=O)NCC(c1cccc(c1)OC)(CC)CC
• InChI: InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)
• InChIKey: LMBMDLOSPKIWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide
• IUPAC Traditional name: @embutramide
• Synonyms: Embutramide

Database IDs

• CAS Number: 15687-14-6
• PubChem SID: 46504563; 160964743
• PubChem CID: 27453

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3893864
• LogD (pH = 7.4): 2.3893876
• Log P: 2.3893876
• Molar Refractivity: 84.4217 cm^3
• Polarizability: 33.084896 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.626393

ALOGPS 2.1

• Log P: 2.98
• LOG S: -3.85
• Solubility (Water): 4.17e-02 g/l

DETAILS

DrugBank - DB01487

Drug information: illicit; experimental