Summary

IMPPAT Phytochemical identifier: IMPHY006505

Phytochemical name: Nb-p-Coumaroyltryptamine

Synonymous chemical names:
n-feruloyltryptamine

External chemical identifiers:
CID:5458878, ChEMBL:CHEMBL488849, ChEBI:174932, ZINC:ZINC000014824027, SureChEMBL:SCHEMBL798186, MolPort-037-379-375

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Chemical structure information

SMILES:
O=C(/C=C/c1ccc(cc1)O)NCCc1c[nH]c2c1cccc2

InChI:
InChI=1S/C19H18N2O2/c22-16-8-5-14(6-9-16)7-10-19(23)20-12-11-15-13-21-18-4-2-1-3-17(15)18/h1-10,13,21-22H,11-12H2,(H,20,23)/b10-7+

InChIKey:
CDMGLLBADMBULG-JXMROGBWSA-N

DeepSMILES:
O=C/C=C/cccccc6))O)))))))NCCcc[nH]cc5cccc6

Functional groups:
c/C=C/C(=O)NC, cO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccccc12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCCC1CNC2CCCCC12

Scaffold Graph level:
CC(CCCC1CCC2CCCCC21)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

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: -0.019

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Chemical structure download