(2-{2-[(4-chlorophenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine

• ChemBase ID: 1310
• Molecular Formular: C20H23ClN4O2
• Molecular Mass: 386.87522
• Monoisotopic Mass: 386.15095368
• SMILES: Clc1ccc(Cc2n(CCN(CC)CC)c3c(n2)cc([N+](=O)[O-])cc3)cc1
• Canonical SMILES: CCN(CCn1c(Cc2ccc(cc2)Cl)nc2c1ccc(c2)[N+](=O)[O-])CC
• InChI: InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3
• InChIKey: GPZLDQAEBHTMPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[(4-chlorophenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine
• IUPAC Traditional name: clonitaceno
• Synonyms: Clonitazene

Database IDs

• CAS Number: 3861-76-5
• PubChem SID: 160964770; 46509015
• PubChem CID: 62528

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2984444
• LogD (pH = 7.4): 2.505683
• Log P: 4.716874
• Molar Refractivity: 108.6736 cm^3
• Polarizability: 42.214905 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.95
• LOG S: -4.54
• Solubility (Water): 1.11e-02 g/l

DETAILS

DrugBank - DB01523

Drug information: illicit; experimental