Summary

IMPPAT Phytochemical identifier: IMPHY015538

Phytochemical name: 1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea

Synonymous chemical names:
c13

External chemical identifiers:
CID:57339424, ChEMBL:CHEMBL2159512, ZINC:ZINC000095572027

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Chemical structure information

SMILES:
O=C(Nc1ccccc1)NCCCNCc1cc(Cl)cc(c1)Cl

InChI:
InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)

InChIKey:
FFIHIYODYIKHMJ-UHFFFAOYSA-N

DeepSMILES:
O=CNcccccc6)))))))NCCCNCcccCl)ccc6)Cl

Functional groups:
CNC, cCl, cNC(=O)NC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NCCCNCc1ccccc1)Nc1ccccc1

Scaffold Graph/Node level:
OC(NCCCNCC1CCCCC1)NC1CCCCC1

Scaffold Graph level:
CC(CCCCCCC1CCCCC1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: N-phenylureas

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -1.641

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Chemical structure download