CAS 761440-65-7

1 2D Structure

CAS 761440-65-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine

2.1.2 InChI

InChI=1S/C17H26N4O3/c1-18-9-11-20(12-10-18)14-5-7-19(8-6-14)15-3-4-16(21(22)23)17(13-15)24-2/h3-4,13-14H,5-12H2,1-2H3

2.1.3 InChI Key

HNYSXOZEEKWPNM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)[N+](=O)[O-])OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 761440-65-7

2. Mfcd18072517

3. 1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine

4. Piperazine, 1-[1-(3-methoxy-4-nitrophenyl)-4-piperidinyl]-4-methyl-

5. Schembl375616

6. Amy4615

7. Dtxsid401171541

8. 1-[1-(3-methoxy-4-nitrophenyl)-4-piperidyl]-4-methylpiperazine

9. Bcp24648

10. 1-[1-(3-methoxy-4-nitrophenyl)-4-piperidinyl]-4-methylpiperazine

11. Zinc74938206

12. Akos027339034

13. Bs-29510

14. Sy275883

15. 1-[1(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine

16. 1-[1-(3-methoxy-4-nitrophenyl)piperidin-4 Yl]-4-methylpiperazine

17. 1-[1-(3-methoxy-4-nitrophenyl)piperidine-4-yl]-4-methylpiperazine

18. 1-[1-(3-methoxy-4-nitro-phenyl)-piperidin-4-yl]-4-methyl-piperazine

2.3 Create Date

2012-03-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₆N₄O₃
Molecular Weight	334.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	334.20049070 g/mol
Monoisotopic Mass	334.20049070 g/mol
Topological Polar Surface Area	64.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	415
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

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