N-(4-methylphenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide

• ChemBase ID: 313202
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: c1c(ccc(c1)NC(=O)C(=O)NC1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C18H27N3O2/c1-12-6-8-13(9-7-12)19-15(22)16(23)20-14-10-17(2,3)21-18(4,5)11-14/h6-9,14,21H,10-11H2,1-5H3,(H,19,22)(H,20,23)
• InChIKey: AYAGJQPDCPRMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
• IUPAC Traditional name: N-(4-methylphenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
• Synonyms: YYA-021

Database IDs

• CAS Number: 144217-65-2

CALCULATED PROPERTIES

• Acid pKa: 11.497706
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0935138
• LogD (pH = 7.4): -0.65613383
• Log P: 1.9226092
• Molar Refractivity: 92.7464 cm^3
• Polarizability: 35.5505 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: CD4; gp120

Product Information

• Salt Data: Free Base