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CHEBI:234360 - isotonitazene

ChEBI IDCHEBI:234360
ChEBI Nameisotonitazene
Stars
DefinitionA member of the class of benzimidazoles that is 1H-benzimidazole substituted by 2-(diethylamino)ethyl, 4-(propan-2-yloxy)benzyl, and nitro groups at positions 1, 2, and 5, respectively. It is a synthetic opioid.
Last Modified22 May 2025
SubmitterAdnan
DownloadsMolfile
FormulaC23H30N4O3
Net Charge0
Average Mass410.518
Monoisotopic Mass410.23179
SMILESCCN(CC)CCn1c(Cc2ccc(OC(C)C)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H30N4O3/c1-5-25(6-2)13-14-26-22-12-9-19(27(28)29)16-21(22)24-23(26)15-18-7-10-20(11-8-18)30-17(3)4/h7-12,16-17H,5-6,13-15H2,1-4H3
InChIKeyOIOQREYBGDAYGT-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
opioid analgesic  A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood.
mu-opioid receptor agonist  A compound that exhibits agonist activity at the μ-opioid receptor.
Applications:
opioid analgesic  A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood.
mu-opioid receptor agonist  A compound that exhibits agonist activity at the μ-opioid receptor.
ChEBI Ontology
Outgoing Relation(s)
isotonitazene (CHEBI:234360) has role opioid analgesic (CHEBI:35482)
isotonitazene (CHEBI:234360) has role μ-opioid receptor agonist (CHEBI:55322)
isotonitazene (CHEBI:234360) is a C-nitro compound (CHEBI:35716)
isotonitazene (CHEBI:234360) is a aromatic ether (CHEBI:35618)
isotonitazene (CHEBI:234360) is a benzimidazoles (CHEBI:22715)
isotonitazene (CHEBI:234360) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
N,N-diethyl-2-{5-nitro-2-[4-(propan-2-yloxy)benzyl]-1H-benzimidazol-1-yl}ethanamine
Synonyms  Source
1-(diethylamino)ethyl-2-(4-isopropoxybenzyl)-5-nitrobenzimidazoleKEGG COMPOUND
N,N-diethyl-2-[[4-(1-methylethoxy)phenyl]methyl]-5-nitro-1H-benzimidazole-1-ethanamineChEBI
1-[2-(diethylamino)ethyl]-2-(p-isopropoxybenzyl)-5-nitrobenzimidazoleChEBI
N,N-diethyl-2-[5-nitro-2-({4-[(propan-2-yl)oxy]phenyl}methyl)-1H-benzimidazol-1-yl]ethan-1-amineIUPAC
Manual XrefsDatabases
C22725KEGG COMPOUND
IsotonitazeneWikipedia
Registry NumbersSources
CAS:14188-81-9KEGG COMPOUND
Citations