N,N-Diethyl-2-[[4-(1-methylethoxy)phenyl]methyl]-5-nitro-1H-benzimidazole-1-ethanamine

C23H30N4O3CAS 14188-81-9410.52 g/mol

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NNONN+OO−
EtherNitroTertiary amine

Properties

Molecular formula
C23H30N4O3
Molar mass
410.52 g/mol
Exact mass
410.2318 Da
logP
4.66Crippen estimate
Polar surface area
73.4 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
10

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
14188-81-9
SMILES
CCN(CC)CCn1c(Cc2ccc(OC(C)C)cc2)nc2cc([N+](=O)[O-])ccc21
InChIKey
OIOQREYBGDAYGT-UHFFFAOYSA-N
InChI
InChI=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

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Names and synonyms

4 names
  • 1H-Benzimidazole-1-ethanamine, N,N-diethyl-2-[[4-(1-methylethoxy)phenyl]methyl]-5-nitro-
  • Benzimidazole, 1-[2-(diethylamino)ethyl]-2-(p-isopropoxybenzyl)-5-nitro-
  • Isotonitazene
  • N,N-Diethyl-2-((4-(1-methylethoxy)phenyl)methyl)-5-nitro-1H-benzimidazole-1-ethanamine

Work with N,N-Diethyl-2-[[4-(1-methylethoxy)phenyl]methyl]-5-nitro-1H-benzimidazole-1-ethanamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Metonitazene14680-51-480 % similar Butonitazene95810-54-174 % similar Protonitazene hydrochloride119276-01-673 % similar IRAK-1/4 inhibitor509093-47-434 % similar 9-Ethyl-3-nitro-9H-carbazole86-20-434 % similar Pracinostat929016-96-633 % similar N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]benzeneethanamine115287-37-132 % similar 1-Ethyl-7-nitro-1,2,3,4-tetrahydroquinoline57883-28-032 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Protonitazene95958-84-2

Elsewhere

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