Summary

IMPPAT Phytochemical identifier: IMPHY004418

Phytochemical name: (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

Synonymous chemical names:
armatamide

External chemical identifiers:
CID:5320157, ZINC:ZINC000004701853, SureChEMBL:SCHEMBL1617706, MolPort-002-202-516

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Chemical structure information

SMILES:
COc1ccc(cc1)CCNC(=O)/C=C/c1ccc2c(c1)OCO2

InChI:
InChI=1S/C19H19NO4/c1-22-16-6-2-14(3-7-16)10-11-20-19(21)9-5-15-4-8-17-18(12-15)24-13-23-17/h2-9,12H,10-11,13H2,1H3,(H,20,21)/b9-5+

InChIKey:
ZDVBEJSAKORDPK-WEVVVXLNSA-N

DeepSMILES:
COcccccc6))CCNC=O)/C=C/cccccc6)OCO5

Functional groups:
c/C=C/C(=O)NC, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccc2c(c1)OCO2)NCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCC2OCOC2C1)NCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CCC1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acid amides

NP-Likeness score: -0.126

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Chemical structure download