Summary

IMPPAT Phytochemical identifier: IMPHY006066

Phytochemical name: 1,3-Dibenzylurea

Synonymous chemical names:
1,3-dibenzylurea, n,n'-dibenzyl urea, n,n’-dibenzyl urea, sym.dibenzylurea

External chemical identifiers:
CID:72889, ChEMBL:CHEMBL504463, ZINC:ZINC000000084096, SureChEMBL:SCHEMBL714625, MolPort-000-421-383

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Chemical structure information

SMILES:
O=C(NCc1ccccc1)NCc1ccccc1

InChI:
InChI=1S/C15H16N2O/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)

InChIKey:
KATOLVAXCGIBLO-UHFFFAOYSA-N

DeepSMILES:
O=CNCcccccc6))))))))NCcccccc6

Functional groups:
CNC(=O)NC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NCc1ccccc1)NCc1ccccc1

Scaffold Graph/Node level:
OC(NCC1CCCCC1)NCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Pseudoalkaloids, Small peptides

NP Classifier Class: Dipeptides, Phenylalanine-derived alkaloids

NP-Likeness score: -0.863

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Chemical structure download