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

• ChemBase ID: 1261
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: O(c1ccc(Cc2n(CCN(CC)CC)c3c(n2)cc([N+](=O)[O-])cc3)cc1)CC
• Canonical SMILES: CCOc1ccc(cc1)Cc1nc2c(n1CCN(CC)CC)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
• InChIKey: PXDBZSCGSQSKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[(4-ethoxyphenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine
• IUPAC Traditional name: etonitazine; etonitazene
• Synonyms: Etonitazene

Database IDs

• CAS Number: 911-65-9
• PubChem SID: 160964721; 46508885
• PubChem CID: 13493
• CHEMBL: 312040
• Chemspider ID: 12908
• DrugBank ID: DB01462
• IUPHAR ligand ID: 1624
• Unique Ingredient Identifier: 9U3GT3353T
• Wikipedia Title: Etonitazene

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8934477
• LogD (pH = 7.4): 2.1007571
• Log P: 4.311966
• Molar Refractivity: 115.0806 cm^3
• Polarizability: 44.717815 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.99
• LOG S: -4.52
• Solubility (Water): 1.21e-02 g/l

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I (Canada); Schedule I (US)

DETAILS

DrugBank - DB01462

• Drug Groups: illicit; experimental
• External Links: Wikipedia