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

• ChemBase ID: 138273
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: CCOC(=O)CCN(CCc1ccccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN(CCc1ccccc1)CCC(=O)OCC
• InChI: InChI=1S/C18H27NO4/c1-3-22-17(20)11-14-19(15-12-18(21)23-4-2)13-10-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3
• InChIKey: NSGQKWOLICRDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-ethoxy-3-oxopropyl)(2-phenylethyl)amino]propanoate
• IUPAC Traditional name: ethyl 3-[(3-ethoxy-3-oxopropyl)(2-phenylethyl)amino]propanoate
• Synonyms: Diethyl 3,3′-(phenethylimino)dipropionate; 3,3′-（苯乙基亚胺）二丙酸二乙酯

Database IDs

• CAS Number: 57958-47-1
• EC Number: 261-039-9
• MDL Number: MFCD00062523
• PubChem SID: 162232530
• PubChem CID: 2724140

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.53986645
• LogD (pH = 7.4): 1.073234
• Log P: 2.6387
• Molar Refractivity: 89.9591 cm^3
• Polarizability: 35.406925 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-193 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.032 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: C6H5CH2CH2N(CH2CH2CO2C2H5)2