2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile

C17H17ClN4 — CID 71978279

IUPAC2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccccn3)CC2)cc1Cl
InChIInChI=1S/C17H17ClN4/c18-17-11-16(5-4-14(17)12-19)22-9-7-21(8-10-22)13-15-3-1-2-6-20-15/h1-6,11H,7-10,13H2
InChIKeyLITAMSQLNQVSEY-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.93
Rot. Bonds3

About 2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile

2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile (PubChem CID 71978279) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile
PubChem CID71978279
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC Name2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccccn3)CC2)cc1Cl
InChIInChI=1S/C17H17ClN4/c18-17-11-16(5-4-14(17)12-19)22-9-7-21(8-10-22)13-15-3-1-2-6-20-15/h1-6,11H,7-10,13H2
InChIKeyLITAMSQLNQVSEY-UHFFFAOYSA-N
XLogP2.93
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 171149738
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile
CID 133300121
[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-pyridinyl]methanol
CID 131914452
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171335886
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
CID 19627843
2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile
CID 133335940
1-[(2-chloro-4-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 45366948
2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile
CID 71876706
1-(pyridin-2-ylmethyl)piperidine-4,4-dicarbonitrile
CID 117007901
N-(3-chloro-4-cyanophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5043291

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile (CID 71978279) is 2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3ccccn3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile?
The InChIKey is LITAMSQLNQVSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4/c18-17-11-16(5-4-14(17)12-19)22-9-7-21(8-10-22)13-15-3-1-2-6-20-15/h1-6,11H,7-10,13H2.
What are the key properties of 2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile?
2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile has a molecular weight of 312.80 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 71978279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).