Summary

IMPPAT Phytochemical identifier: IMPHY017391

Phytochemical name: 1-(4-Bromobutyl)-2-piperidinone

Synonymous chemical names:
n-[4-bromo-n-butyl]-2-piperidinone

External chemical identifiers:
CID:536377, ChEBI:88062, ZINC:ZINC000036949659, SureChEMBL:SCHEMBL7625589

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Chemical structure information

SMILES:
BrCCCCN1CCCCC1=O

InChI:
InChI=1S/C9H16BrNO/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1-8H2

InChIKey:
OBYSASJZICHTJD-UHFFFAOYSA-N

DeepSMILES:
BrCCCCNCCCCC6=O

Functional groups:
CBr, CC(=O)N(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCN1

Scaffold Graph/Node level:
OC1CCCCN1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Piperidines

ClassyFire Subclass: Piperidinones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolidine alkaloids

NP-Likeness score: -1.062

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Chemical structure download