ethyl 5-(dibenzylamino)-2-methylidenepentanoate

• ChemBase ID: 262456
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: C(=O)(C(=C)CCCN(Cc1ccccc1)Cc1ccccc1)OCC
• Canonical SMILES: CCOC(=O)C(=C)CCCN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H27NO2/c1-3-25-22(24)19(2)11-10-16-23(17-20-12-6-4-7-13-20)18-21-14-8-5-9-15-21/h4-9,12-15H,2-3,10-11,16-18H2,1H3
• InChIKey: IFPWUVGACBPNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(dibenzylamino)-2-methylidenepentanoate
• IUPAC Traditional name: ethyl 5-(dibenzylamino)-2-methylidenepentanoate
• Synonyms: ethyl 5-(dibenzylamino)-2-methylidenepentanoate

Database IDs

• MDL Number: MFCD12913167
• PubChem SID: 164318366
• PubChem CID: 45792075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9115307
• LogD (pH = 7.4): 3.2575624
• Log P: 5.2746844
• Molar Refractivity: 103.2489 cm^3
• Polarizability: 40.43269 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.214

Product Information

• Purity: 95%