2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile

C22H22N4 — CID 166196562

IUPAC2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile
SMILESCc1ccccc1CN1CCN(c2ccc3cc(C#N)ccc3n2)CC1
InChIInChI=1S/C22H22N4/c1-17-4-2-3-5-20(17)16-25-10-12-26(13-11-25)22-9-7-19-14-18(15-23)6-8-21(19)24-22/h2-9,14H,10-13,16H2,1H3
InChIKeyARCLQTSZBYXJLE-UHFFFAOYSA-N
MW342.45 g/mol
LogP3.74
Rot. Bonds3

About 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile

2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile (PubChem CID 166196562) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile
PubChem CID166196562
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile
SMILESCc1ccccc1CN1CCN(c2ccc3cc(C#N)ccc3n2)CC1
InChIInChI=1S/C22H22N4/c1-17-4-2-3-5-20(17)16-25-10-12-26(13-11-25)22-9-7-19-14-18(15-23)6-8-21(19)24-22/h2-9,14H,10-13,16H2,1H3
InChIKeyARCLQTSZBYXJLE-UHFFFAOYSA-N
XLogP3.74
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile?
The IUPAC name of 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile (CID 166196562) is 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile.
What is the SMILES notation for 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile?
The canonical SMILES for 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile is Cc1ccccc1CN1CCN(c2ccc3cc(C#N)ccc3n2)CC1.
What is the InChIKey of 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile?
The InChIKey is ARCLQTSZBYXJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4/c1-17-4-2-3-5-20(17)16-25-10-12-26(13-11-25)22-9-7-19-14-18(15-23)6-8-21(19)24-22/h2-9,14H,10-13,16H2,1H3.
What are the key properties of 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile?
2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile has a molecular weight of 342.45 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]quinoline-6-carbonitrile is sourced from PubChem (CID 166196562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).