benzyl 6-(dibenzylamino)hexanoate

• ChemBase ID: 84767
• Molecular Formular: C27H31NO2
• Molecular Mass: 401.54054
• Monoisotopic Mass: 401.23547924
• SMILES: N(CCCCCC(=O)OCc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)CCCCCN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H31NO2/c29-27(30-23-26-17-9-3-10-18-26)19-11-4-12-20-28(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-3,5-10,13-18H,4,11-12,19-23H2
• InChIKey: QXZNBHGJDLXBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 6-(dibenzylamino)hexanoate
• IUPAC Traditional name: benzyl 6-(dibenzylamino)hexanoate
• Synonyms: benzyl 6-(dibenzylamino)hexanoate

Database IDs

• MDL Number: MFCD01314273
• PubChem SID: 162071883
• PubChem CID: 2794908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.053593
• LogD (pH = 7.4): 4.433967
• Log P: 6.4022775
• Molar Refractivity: 123.336 cm^3
• Polarizability: 48.45012 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false