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Chemistry

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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

N-Desethyloxybutynin

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 Formula	C₂₀H₂₇NO₃
Molecular Weight	329.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	329.19909372 g/mol
Monoisotopic Mass	329.19909372 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	452
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1