N-(3-amino-4-chlorophenyl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

• ChemBase ID: 287369
• Molecular Formular: C26H37ClN2O2
• Molecular Mass: 445.03718
• Monoisotopic Mass: 444.25435611
• SMILES: O=C(Nc1ccc(Cl)c(N)c1)CCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC
• Canonical SMILES: CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)N)Cl)C(CC)(C)C)(C)C
• InChI: InChI=1S/C26H37ClN2O2/c1-7-25(3,4)18-11-14-23(20(16-18)26(5,6)8-2)31-15-9-10-24(30)29-19-12-13-21(27)22(28)17-19/h11-14,16-17H,7-10,15,28H2,1-6H3,(H,29,30)
• InChIKey: BKETUCNJDZSSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-4-(2,4-di-tert-pentylphenoxy)butanamide

Database IDs

• CAS Number: 51461-11-1
• MDL Number: MFCD00128796
• PubChem SID: 180672900
• PubChem CID: 171044

CALCULATED PROPERTIES

• Acid pKa: 14.080102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.00756
• LogD (pH = 7.4): 7.007898
• Log P: 7.007902
• Molar Refractivity: 132.3765 cm^3
• Polarizability: 50.425243 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%; 97%