N,N'-diethyl-N'',N'''-bis(naphthalen-1-yl)propanediamide

• ChemBase ID: 230723
• Molecular Formular: C27H26N2O2
• Molecular Mass: 410.50754
• Monoisotopic Mass: 410.19942808
• SMILES: C(=O)(CC(=O)N(c1c2c(ccc1)cccc2)CC)N(c1c2c(ccc1)cccc2)CC
• Canonical SMILES: CCN(c1cccc2c1cccc2)C(=O)CC(=O)N(c1cccc2c1cccc2)CC
• InChI: InChI=1S/C27H26N2O2/c1-3-28(24-17-9-13-20-11-5-7-15-22(20)24)26(30)19-27(31)29(4-2)25-18-10-14-21-12-6-8-16-23(21)25/h5-18H,3-4,19H2,1-2H3
• InChIKey: KTMOPCARGGOUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-diethyl-N'',N'''-bis(naphthalen-1-yl)propanediamide
• IUPAC Traditional name: N,N'-diethyl-N'',N'''-bis(naphthalen-1-yl)propanediamide
• Synonyms: N,N'-Diethyl-N,N'-di-naphthalen-1-yl-malonamide

Database IDs

• MDL Number: MFCD03964594
• PubChem SID: 164286633
• PubChem CID: 2384356

CALCULATED PROPERTIES

• Acid pKa: 13.714932
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.958188
• LogD (pH = 7.4): 4.958188
• Log P: 4.958188
• Molar Refractivity: 124.1718 cm^3
• Polarizability: 50.35496 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.882

Product Information

• Purity: 95%