ethyl 2-[benzyl(3-ethoxy-3-oxopropyl)amino]propanoate

• ChemBase ID: 168424
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: c1(CN(CCC(=O)OCC)C(C(=O)OCC)C)ccccc1
• Canonical SMILES: CCOC(=O)CCN(C(C(=O)OCC)C)Cc1ccccc1
• InChI: InChI=1S/C17H25NO4/c1-4-21-16(19)11-12-18(14(3)17(20)22-5-2)13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3
• InChIKey: HLAPXDOWOOBGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[benzyl(3-ethoxy-3-oxopropyl)amino]propanoate
• IUPAC Traditional name: ethyl 2-[benzyl(3-ethoxy-3-oxopropyl)amino]propanoate
• Synonyms: 2,3'-(Benzylimino)di-propionic Acid Diethyl Ester; Ethyl-3-[N-benzyl-N-(1-ethoxycarbonylethyl)amino]propionate

Database IDs

• PubChem SID: 162262556
• PubChem CID: 46781531

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4911845
• LogD (pH = 7.4): 2.6086233
• Log P: 2.68179
• Molar Refractivity: 84.9986 cm^3
• Polarizability: 33.640724 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Oil