N-[5-(diethylamino)-1-phenylpentyl]-4-nitrobenzamide hydrochloride

• ChemBase ID: 53495
• Molecular Formular: C22H30ClN3O3
• Molecular Mass: 419.9449
• Monoisotopic Mass: 419.19756952
• SMILES: Cl.[N+](=O)(c1ccc(C(=O)NC(c2ccccc2)CCCCN(CC)CC)cc1)[O-]
• Canonical SMILES: CCN(CCCCC(c1ccccc1)NC(=O)c1ccc(cc1)[N+](=O)[O-])CC.Cl
• InChI: InChI=1S/C22H29N3O3.ClH/c1-3-24(4-2)17-9-8-12-21(18-10-6-5-7-11-18)23-22(26)19-13-15-20(16-14-19)25(27)28;/h5-7,10-11,13-16,21H,3-4,8-9,12,17H2,1-2H3,(H,23,26);1H
• InChIKey: CHCBAYRWJULIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(diethylamino)-1-phenylpentyl]-4-nitrobenzamide hydrochloride
• IUPAC Traditional name: N-[5-(diethylamino)-1-phenylpentyl]-4-nitrobenzamide hydrochloride
• Synonyms: N-[5-(Diethylamino)-1-phenylpentyl]-4-nitrobenzamide hydrochloride

Database IDs

• CAS Number: 150491-98-8
• MDL Number: MFCD00492838
• PubChem SID: 162058258
• PubChem CID: 177905

CALCULATED PROPERTIES

• Acid pKa: 13.948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0446173
• LogD (pH = 7.4): 1.7015235
• Log P: 4.525938
• Molar Refractivity: 113.2679 cm^3
• Polarizability: 42.70618 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false