Summary

IMPPAT Phytochemical identifier: IMPHY003425

Phytochemical name: 1,3-Dicyclohexylurea

Synonymous chemical names:
nn-dicyclohexylurea

External chemical identifiers:
CID:4277, ChEMBL:CHEMBL1458, ChEBI:93429, ZINC:ZINC000000157375, FDASRS:ZV7823VVIM, SureChEMBL:SCHEMBL2755, MolPort-001-018-066

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Chemical structure information

SMILES:
O=C(NC1CCCCC1)NC1CCCCC1

InChI:
InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)

InChIKey:
ADFXKUOMJKEIND-UHFFFAOYSA-N

DeepSMILES:
O=CNCCCCCC6)))))))NCCCCCC6

Functional groups:
CNC(=O)NC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NC1CCCCC1)NC1CCCCC1

Scaffold Graph/Node level:
OC(NC1CCCCC1)NC1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Organic carbonic acids and derivatives

ClassyFire Subclass: Ureas

NP-Likeness score: -0.7

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Chemical structure download