Nepinalone

Synopsis, Chemistry

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Also known as: Nepinalone [inn], 22443-11-4, L9806lpr7g, Nepinalone (inn), Unii-l9806lpr7g, Nepinalone [mart.]

Molecular Formula

C₁₈H₂₅NO

Molecular Weight

271.4 g/mol

InChI Key

RVXGRCNWGOHSDE-UHFFFAOYSA-N

FDA UNII

L9806LPR7G

1 2D Structure

Nepinalone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydronaphthalen-2-one

2.1.2 InChI

InChI=1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3

2.1.3 InChI Key

RVXGRCNWGOHSDE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(C(=O)CCC2=CC=CC=C21)CCN3CCCCC3

2.2 Other Identifiers

2.2.1 UNII

L9806LPR7G

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Nepinalone [inn]

2. 22443-11-4

3. L9806lpr7g

4. Nepinalone (inn)

5. Unii-l9806lpr7g

6. Nepinalone [mart.]

7. Nepinalone [who-dd]

8. Schembl1740706

9. Chembl2105148

10. Dtxsid60865051

11. Chebi:135121

12. Db13445

13. Hy-106873

14. Cs-0026802

15. D07396

16. Q6687842

17. (+-)-3,4-dihydro-1-methyl-1-(2-piperidinoethyl)-2(1h)-naphthalenone

18. (- )-3,4-dihydro-1-methyl-1-(2-piperidinoethyl)-2(1h)-naphthalenone.

19. 1-methyl-1-[2-(piperidin-1-yl)ethyl]-3,4-dihydronaphthalen-2(1h)-one

20. (+/-)-3,4-dihydro-1-methyl-1-(2-piperidinoethyl)-2(1h)-naphthalenone

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₅NO
Molecular Weight	271.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	271.193614421 g/mol
Monoisotopic Mass	271.193614421 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	347
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