N-(2-aminophenyl)-6-[(4-methylphenyl)formamido]hexanamide

• ChemBase ID: 313151
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(ccc(cc1)C(=O)NCCCCCC(=O)Nc1ccccc1N)C
• Canonical SMILES: O=C(Nc1ccccc1N)CCCCCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)
• InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)-6-[(4-methylphenyl)formamido]hexanamide
• IUPAC Traditional name: N-(2-aminophenyl)-6-[(4-methylphenyl)formamido]hexanamide
• Synonyms: RG2833 (RGFP109)

Database IDs

• CAS Number: 1215493-56-3

CALCULATED PROPERTIES

• Acid pKa: 13.984677
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0552716
• LogD (pH = 7.4): 3.059105
• Log P: 3.059154
• Molar Refractivity: 102.793 cm^3
• Polarizability: 37.905502 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: HDAC

Product Information

• Salt Data: Free Base