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CHEBI:144551 - 4-(diethylamino)but-2-yn-1-ol

ChEBI IDCHEBI:144551
ChEBI Name4-(diethylamino)but-2-yn-1-ol
Stars
DefinitionA carboxylic ester resulting from the formal condensation of the carboxy group of cyclohexyl(hydroxy)phenylacetic acid with the hydroxy group of 4-(diethylamino)but-2-yn-1-ol.
Last Modified16 August 2019
SubmitterGareth Owen
DownloadsMolfile
FormulaC22H31NO3
Net Charge0
Average Mass357.494
Monoisotopic Mass357.23039
SMILESCCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
InChIKeyXIQVNETUBQGFHX-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
4-(diethylamino)but-2-yn-1-ol (CHEBI:144551) is a acetylenic compound (CHEBI:73474)
4-(diethylamino)but-2-yn-1-ol (CHEBI:144551) is a carboxylic ester (CHEBI:33308)
4-(diethylamino)but-2-yn-1-ol (CHEBI:144551) is a tertiary alcohol (CHEBI:26878)
4-(diethylamino)but-2-yn-1-ol (CHEBI:144551) is a tertiary amino compound (CHEBI:50996)
Incoming Relation(s)
(R)-oxybutynin (CHEBI:144552) is a 4-(diethylamino)but-2-yn-1-ol (CHEBI:144551)
esoxybutynin (CHEBI:51329) is a 4-(diethylamino)but-2-yn-1-ol (CHEBI:144551)
IUPAC Name 
4-(diethylamino)but-2-yn-1-ol
Synonym  Source
α-cyclohexyl-α-hydroxybenzeneacetic acid 4-(diethylamino)-2-butynyl esterChemIDplus