CAS 1139453-98-7

1 2D Structure

CAS 1139453-98-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-methyl-2-(4-methylpiperazin-1-yl)-N-(4-nitrophenyl)acetamide

2.1.2 InChI

InChI=1S/C14H20N4O3/c1-15-7-9-17(10-8-15)11-14(19)16(2)12-3-5-13(6-4-12)18(20)21/h3-6H,7-11H2,1-2H3

2.1.3 InChI Key

LSQRHFSGOUDQDS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1139453-98-7

2. N,4-dimethyl-n-(4-nitrophenyl)-1-piperazineacetamide

3. Mfcd18207135

4. N-methyl-2-(4-methyl-1-piperazinyl)-n-(4-nitrophenyl)acetamide

5. Schembl1361808

6. Schembl13808932

7. Dtxsid00634602

8. Bcp18516

9. Zinc85577612

10. Akos024262403

11. Ac-25013

12. As-30107

13. Da-47790

14. Sy116218

15. Cs-0005890

16. Ft-0707700

17. A894294

18. 1-piperazineacetamide, N,4-dimethyl-n-(4-nitrophenyl)-

19. N-methyl-2-(4-methylpiperazin-1-yl)-n-(4-nitrophenyl) Acetamide

2.3 Create Date

2007-12-06

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₀N₄O₃
Molecular Weight	292.33 g/mol
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	292.15354051 g/mol
Monoisotopic Mass	292.15354051 g/mol
Topological Polar Surface Area	72.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	369
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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