Summary

IMPPAT Phytochemical identifier: IMPHY013993

Phytochemical name: 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-N-(2-phenylethyl)acetamide

Synonymous chemical names:
2-[2-methyl-5-nitro-imidazol-1-yl]-n-phenethyl-acetamide

External chemical identifiers:
CID:568837, ChEMBL:CHEMBL1344940, ZINC:ZINC000000091423, MolPort-002-712-172

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Chemical structure information

SMILES:
O=C(Cn1c(C)ncc1[N+](=O)[O-])NCCc1ccccc1

InChI:
InChI=1S/C14H16N4O3/c1-11-16-9-14(18(20)21)17(11)10-13(19)15-8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,15,19)

InChIKey:
ZEXQVJWFSDFLEP-UHFFFAOYSA-N

DeepSMILES:
O=CCncC)ncc5[N+]=O)[O-]))))))))NCCcccccc6

Functional groups:
CNC(C)=O, c[N+](=O)[O-], cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cn1ccnc1)NCCc1ccccc1

Scaffold Graph/Node level:
OC(CN1CCNC1)NCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Imidazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -1.756

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Chemical structure download