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Deramciclane

Deramciclane

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Also known as: 120444-72-6, W1183ty0ee, Egis-3886, Exo-egyt 3886, Egyt-3886, Ethanamine,n,n-dimethyl-2-[[(1r,2s,4r)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl]oxy]-, (2e)-2-butenedioate (1:1)

Molecular Formula

C₂₄H₃₅NO₅

Molecular Weight

417.5 g/mol

InChI Key

RFQWRWCCNQNACG-HJYQBBATSA-N

FDA UNII

W1183TY0EE

1 2D Structure

Deramciclane

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-but-2-enedioic acid;N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine

2.1.2 InChI

InChI=1S/C20H31NO.C4H4O4/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16;5-3(6)1-2-4(7)8/h6-10,17H,11-15H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,19-,20+;/m1./s1

2.1.3 InChI Key

RFQWRWCCNQNACG-HJYQBBATSA-N

2.1.4 Canonical SMILES

CC1(C2CCC1(C(C2)(C3=CC=CC=C3)OCCN(C)C)C)C.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C3=CC=CC=C3)OCCN(C)C.C(=C/C(=O)O)\C(=O)O

2.2 Other Identifiers

2.2.1 UNII

W1183TY0EE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-phenyl-2-(dimethylaminoethoxy)-1,7,7-trimethylbicyclo(2.2.1)heptane Hemifumarate

2. Deramciclane

3. Deramciclane, (1r,2s,4r)-isomer

4. Deramciclane, (endo-egyt 3886)-isomer

5. Egis 3886

6. Egis-3886

7. Egis3886

8. Egyt 3886

9. Egyt-3886

10. N,n-dimethyl-2-((1,7,7-trimethyl-2-phenylbicyclo(2.2.1)hept-2-yl)oxy)ethamine

2.3.2 Depositor-Supplied Synonyms

1. 120444-72-6

2. W1183ty0ee

3. Egis-3886

4. Exo-egyt 3886

5. Egyt-3886

6. Ethanamine,n,n-dimethyl-2-[[(1r,2s,4r)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl]oxy]-, (2e)-2-butenedioate (1:1)

7. Egis 3886

8. Unii-w1183ty0ee

9. 2-phenyl-2-(dimethylaminoethoxy)-1,7,7-trimethylbicyclo(2.2.1)heptane Hemifumarate

10. Schembl3138093

11. Schembl7943241

12. Deramciclane Fumarate [mi]

13. 120444-72-6 (fumarate)

14. Bd170166

15. Ethanamine, N,n-dimethyl-2-(((1r,2s,4r)-1,7,7-trimethyl-2-phenylbicyclo(2.2.1)hept-2-yl)oxy)-, (2e)-2-butenedioate (1:1)

16. Ethanamine, N,n-dimethyl-2-((1,7,7-trimethyl-2-phenylbicyclo(2.2.1)hept-2-yl)oxy)-, (1r-exo)-, (e)-2-butenedioate (1:1)

17. Q27292167

18. (1r,2s,4r)-n,n-dimethyl-2-((1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl)oxy)ethanamine 2(e)-butenedioate

19. (e)-but-2-enedioic Acid;n,n-dimethyl-2-[[(1r,2s,4r)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine

20. N,n-dimethyl-2-(((1r,2s,4r)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-yl)oxy)ethan-1-amine Fumarate

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₅NO₅
Molecular Weight	417.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	417.25152322 g/mol
Monoisotopic Mass	417.25152322 g/mol
Topological Polar Surface Area	87.1 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	518
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Anxiety Agents

Agents that alleviate ANXIETY, tension, and ANXIETY DISORDERS, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions. ADRENERGIC BETA-ANTAGONISTS are commonly used in the symptomatic treatment of anxiety but are not included here. (See all compounds classified as Anti-Anxiety Agents.)

Serotonin Antagonists

Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS. (See all compounds classified as Serotonin Antagonists.)

Anticonvulsants

Drugs used to prevent SEIZURES or reduce their severity. (See all compounds classified as Anticonvulsants.)