CAS 342417-01-0

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Chemistry

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Also known as: 342417-01-0, 4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide, 3-pyridinecarboxamide, 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-, 6-(4-methylpiperazin-1-yl)-4-o-tolylnicotinamide, Mfcd11113419, 6-(4-methylpiperazin-1-yl)-4-(2-methylphenyl)nicotinamide

Molecular Formula

C₁₈H₂₂N₄O

Molecular Weight

310.4 g/mol

InChI Key

UQTDFKWGXOVHFZ-UHFFFAOYSA-N

1 2D Structure

CAS 342417-01-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

2.1.2 InChI

InChI=1S/C18H22N4O/c1-13-5-3-4-6-14(13)15-11-17(20-12-16(15)18(19)23)22-9-7-21(2)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H2,19,23)

2.1.3 InChI Key

UQTDFKWGXOVHFZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=CC=C1C2=CC(=NC=C2C(=O)N)N3CCN(CC3)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 342417-01-0

2. 4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

3. 3-pyridinecarboxamide, 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-

4. 6-(4-methylpiperazin-1-yl)-4-o-tolylnicotinamide

5. Mfcd11113419

6. 6-(4-methylpiperazin-1-yl)-4-(2-methylphenyl)nicotinamide

7. 6-(4-methyl-1-piperazinyl)-4-(o-tolyl)nicotinamide

8. Netupitant Its-1

9. Schembl1399329

10. Dtxsid30467400

11. 4-(2-methylphenyl)-6-(4-methylpiperazinyl)-3-pyridinecarboxamide

12. Amy23768

13. Bcp09942

14. Akos027252843

15. Zinc116072685

16. Ac-29246

17. Da-22792

18. Ds-10287

19. Sy060994

20. Cs-0028242

21. Ft-0760090

22. A875060

23. 6-(4-methylpiperazin-1-yl)-4-o-tolyl-nicotinamide

24. 6-(4-methyl-piperazin-1-yl)-4-o-tolyl-nicotinamide

25. 4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)nicotinamide

26. 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinecarboxamide

27. 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinecarboxamide,

28. 3-pyridin; 4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)nicotinamide; 6-(4-methylpiperazin-1-yl)-4-(o-tolyl)nicotinamide; 3-pyridinecarboxamide, 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-;6-(4-methylpiperazin-1-yl)-4-(o-tolyl)nicotinamide

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂N₄O
Molecular Weight	310.4 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	310.17936134 g/mol
Monoisotopic Mass	310.17936134 g/mol
Topological Polar Surface Area	62.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	408
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