Chemical Entities of Biological Interest Ontology

Last uploaded: January 1, 2025
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Preferred Name

1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate
Synonyms
Definitions

A propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3.
ID

http://purl.obolibrary.org/obo/CHEBI_77401
charge

0
definition

A propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3.
formula

C22H29NO2
has_obo_namespace

chebi_ontology
id

CHEBI:77401
in_subset

http://purl.obolibrary.org/obo/chebi#3_STAR
inchi

InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
inchikey

XLMALTXPSGQGBX-UHFFFAOYSA-N
label

1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate
mass

339.47120
monoisotopicmass

339.21983
notation

CHEBI:77401
prefLabel

1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate
smiles

CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1
treeView

http://purl.obolibrary.org/obo/CHEBI_32876

http://purl.obolibrary.org/obo/CHEBI_36243
subClassOf

http://purl.obolibrary.org/obo/CHEBI_32876

http://purl.obolibrary.org/obo/CHEBI_36243
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