CAS 61337-88-0

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Also known as: 61337-88-0, 2-(4-methyl-2-phenylpiperazin-1-yl)nicotinonitrile, 1-(3-cyano-2-pyridyl)-4-methyl-2-phenylpiperazine, 1-(3-cyanopyridyl-2)-2-phenyl-4-methylpyperazine, Schembl1711576, Dtxsid40432063

Molecular Formula

C₁₇H₁₈N₄

Molecular Weight

278.35 g/mol

InChI Key

DHUHYBBSQWQGSN-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile

2.1.2 InChI

InChI=1S/C17H18N4/c1-20-10-11-21(17-15(12-18)8-5-9-19-17)16(13-20)14-6-3-2-4-7-14/h2-9,16H,10-11,13H2,1H3

2.1.3 InChI Key

DHUHYBBSQWQGSN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(C(C1)C2=CC=CC=C2)C3=C(C=CC=N3)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 61337-88-0

2. 2-(4-methyl-2-phenylpiperazin-1-yl)nicotinonitrile

3. 1-(3-cyano-2-pyridyl)-4-methyl-2-phenylpiperazine

4. 1-(3-cyanopyridyl-2)-2-phenyl-4-methylpyperazine

5. Schembl1711576

6. Dtxsid40432063

7. Akos000181887

8. Akos022175343

9. Z281815424

10. Tert-butyl5-fluorospiro[indoline-3,4'-piperidine]-1-carboxylate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈N₄
Molecular Weight	278.35 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	43.2
Heavy Atom Count	21
Formal Charge	0
Complexity	382
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 61337-88-0

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