ethyl 3-[benzyl(3-ethoxy-3-oxopropyl)amino]butanoate

• ChemBase ID: 63409
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: N(CCC(=O)OCC)(C(C)CC(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CCN(C(CC(=O)OCC)C)Cc1ccccc1
• InChI: InChI=1S/C18H27NO4/c1-4-22-17(20)11-12-19(14-16-9-7-6-8-10-16)15(3)13-18(21)23-5-2/h6-10,15H,4-5,11-14H2,1-3H3
• InChIKey: IIGVDNNGQSLPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[benzyl(3-ethoxy-3-oxopropyl)amino]butanoate
• IUPAC Traditional name: ethyl 3-[benzyl(3-ethoxy-3-oxopropyl)amino]butanoate
• Synonyms: 3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-butyric acid ethyl ester

Database IDs

• CAS Number: 58859-66-8
• MDL Number: MFCD00480689
• PubChem SID: 162029148
• PubChem CID: 21500280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.44181406
• LogD (pH = 7.4): 1.1444879
• Log P: 2.7666137
• Molar Refractivity: 89.6229 cm^3
• Polarizability: 35.480747 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%