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Technical details about N-Desethyloxybutynin, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: 80976-67-6, Nrx-101, 8809snk4f7, Nt0502, Nt-0502, 4-(ethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Molecular Formula
C20H27NO3
Molecular Weight
329.4  g/mol
InChI Key
SNIBJKHIKIIGPR-UHFFFAOYSA-N
FDA UNII
8809SNK4F7

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(ethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
2.1.2 InChI
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
2.1.3 InChI Key
SNIBJKHIKIIGPR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCNCC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
2.2 Other Identifiers
2.2.1 UNII
8809SNK4F7
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Deethyloxybutynin

2. Desethyloxybutynin

3. Desethyloxybutynin Hydrochloride

2.3.2 Depositor-Supplied Synonyms

1. 80976-67-6

2. Nrx-101

3. 8809snk4f7

4. Nt0502

5. Nt-0502

6. 4-(ethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

7. Deethyloxybutynin

8. Desethyloxybutynin

9. Unii-8809snk4f7

10. (r,s) - Desethyl Oxybutynin

11. Schembl3364411

12. Chembl3544785

13. Chebi:174441

14. Dtxsid701001668

15. N-desethyloxybutynin, (+/-)-

16. 4-ethylamino-2-butynyl Cyclohexylphenyl-glycolate

17. Q27269871

18. 4-(ethylamino)but-2-yn-1-yl Cyclohexyl(hydroxy)phenylacetate

19. 4-(ethylamino)-2-butynyl Alpha-cyclohexyl-alpha-hydroxybenzeneacetate

20. Benzeneacetic Acid, Alpha-cyclohexyl-alpha-hydroxy-, 4-(ethylamino)-2-butynyl Ester

21. Benzeneacetic Acid, .alpha.-cyclohexyl-.alpha.-hydroxy-, 4-(ethylamino)-2-butyn-1-yl Ester

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 329.4 g/mol
Molecular Formula C20H27NO3
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass329.19909372 g/mol
Monoisotopic Mass329.19909372 g/mol
Topological Polar Surface Area58.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity452
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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