CAS 74852-61-2

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Chemistry

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Also known as: 74852-61-2, 1-(4-methyloxy-phenyl)-4-(4-nitro-phenyl)-piperazine, 1-(4-methoxyphenyl)-4-(4-nitrophenyl) piperazine, Piperazine, 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-, Oprea1_198905, Schembl2550023

Molecular Formula

C₁₇H₁₉N₃O₃

Molecular Weight

313.35 g/mol

InChI Key

AVCKOFMRPAJEPN-UHFFFAOYSA-N

1 2D Structure

CAS 74852-61-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine

2.1.2 InChI

InChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3

2.1.3 InChI Key

AVCKOFMRPAJEPN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 74852-61-2

2. 1-(4-methyloxy-phenyl)-4-(4-nitro-phenyl)-piperazine

3. 1-(4-methoxyphenyl)-4-(4-nitrophenyl) Piperazine

4. Piperazine, 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-

5. Oprea1_198905

6. Schembl2550023

7. Dtxsid50408653

8. Avckofmrpajepn-uhfffaoysa-n

9. Amy40877

10. Mfcd01604435

11. Stk761016

12. Akos001131144

13. Ac-10977

14. Bs-49350

15. Cs-0130126

16. Ft-0641542

17. 1-{4-nitrophenyl}-4-(4-methoxyphenyl)piperazine

18. A838239

19. Ag-205/13056226

20. Sr-01000525959

21. Sr-01000525959-1

22. 1-(4-methoxy-phenyl)-4-(4-nitro-phenyl)-piperazine

23. Z31269021

24. 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-piperazine

2.3 Create Date

2005-09-18

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₉N₃O₃
Molecular Weight	313.35 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	61.5
Heavy Atom Count	23
Formal Charge	0
Complexity	377
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