DSSTox_CID_31443

Synopsis, Chemistry

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Also known as: Embutane, 15687-14-6, Embutramid, N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide, T-61, Butanamide, n-(2-ethyl-2-(3-methoxyphenyl)butyl)-4-hydroxy-

Molecular Formula

C₁₇H₂₇NO₃

Molecular Weight

293.4 g/mol

InChI Key

LMBMDLOSPKIWAP-UHFFFAOYSA-N

FDA UNII

3P4TQG94T1

1 2D Structure

DSSTox_CID_31443

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide

2.1.2 InChI

InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)

2.1.3 InChI Key

LMBMDLOSPKIWAP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC

2.2 Other Identifiers

2.2.1 UNII

3P4TQG94T1

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N-(2-(3-methoxyphenyl)-2-ethylbutyl-(1))-gamma-hydroxybutyramide

2.3.2 Depositor-Supplied Synonyms

1. Embutane

2. 15687-14-6

3. Embutramid

4. N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide

5. T-61

6. Butanamide, N-(2-ethyl-2-(3-methoxyphenyl)butyl)-4-hydroxy-

7. Hoe 18 680

8. 3p4tqg94t1

9. Hoe-18680

10. Hoe-18-680

11. Embutramida

12. Embutramidum

13. Butanamide, N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxy-

14. N-(.beta.,.beta.-diethyl-m-methoxyphenethyl)-4-hydroxybutyramide

15. Embutramidum [inn-latin]

16. Embutramida [inn-spanish]

17. Embutramide [usan:inn:ban]

18. Einecs 239-780-4

19. Hoe 18,680

20. Unii-3p4tqg94t1

21. Tributane

22. Embutane (tn)

23. N-(beta,beta-diethyl-m-methoxyphenethyl)-4-hydroxybutyramide

24. Embutramide [inn]

25. Embutramide (usan/inn)

26. Embutramide [usan]

27. Dsstox_cid_31443

28. Dsstox_rid_97329

29. Embutramide [mart.]

30. Dsstox_gsid_57654

31. Schembl294224

32. Dea No. 2020

33. Embutramid [green Book]

34. Chembl2104668

35. Dtxsid7057654

36. Zinc2018676

37. Tox21_113716

38. Hy-u00009

39. Cs-6631

40. Db01487

41. Embutramide 1.0 Mg/ml In Acetonitrile

42. Hoe-18 680

43. Ncgc00253572-01

44. Cas-15687-14-6

45. D03984

46. Q908240

47. N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide #

48. N-(.beta.,.beta.-dimethyl-m-methoxyphenethyl)-4-hydroxybutyramide

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₇NO₃
Molecular Weight	293.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	293.19909372 g/mol
Monoisotopic Mass	293.19909372 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	302
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1