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Details

Stereochemistry RACEMIC
Molecular Formula C20H27NO3
Molecular Weight 329.4333
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-DESETHYLOXYBUTYNIN

SMILES

CCNCC#CCOC(=O)C(O)(C1CCCCC1)C2=CC=CC=C2

InChI

InChIKey=SNIBJKHIKIIGPR-UHFFFAOYSA-N
InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3

HIDE SMILES / InChI

Molecular Formula C20H27NO3
Molecular Weight 329.4333
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

PubMed

PubMed

TitleDatePubMed
Patents
Substance Class Chemical
Created
by admin
on Sat Dec 16 07:32:24 UTC 2023
Edited
by admin
on Sat Dec 16 07:32:24 UTC 2023
Record UNII
8809SNK4F7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-DESETHYLOXYBUTYNIN
Common Name English
NT0502
Code English
NRX-101
Code English
N-DESETHYLOXYBUTYNIN, (±)-
Common Name English
BENZENEACETIC ACID, .ALPHA.-CYCLOHEXYL-.ALPHA.-HYDROXY-, 4-(ETHYLAMINO)-2-BUTYN-1-YL ESTER
Systematic Name English
NT-0502
Code English
Code System Code Type Description
CAS
80976-67-6
Created by admin on Sat Dec 16 07:32:25 UTC 2023 , Edited by admin on Sat Dec 16 07:32:25 UTC 2023
PRIMARY
EPA CompTox
DTXSID701001668
Created by admin on Sat Dec 16 07:32:25 UTC 2023 , Edited by admin on Sat Dec 16 07:32:25 UTC 2023
PRIMARY
FDA UNII
8809SNK4F7
Created by admin on Sat Dec 16 07:32:25 UTC 2023 , Edited by admin on Sat Dec 16 07:32:25 UTC 2023
PRIMARY
PUBCHEM
133577
Created by admin on Sat Dec 16 07:32:25 UTC 2023 , Edited by admin on Sat Dec 16 07:32:25 UTC 2023
PRIMARY
Related Record Type Details
BINDER->LIGAND
SALT/SOLVATE -> PARENT
ENANTIOMER -> RACEMATE
Related Record Type Details
PARENT -> METABOLITE ACTIVE