2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile

C18H21N5 — CID 175854722

IUPAC2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile
SMILESCC(c1cnccn1)N1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C18H21N5/c1-15(18-13-20-6-7-21-18)23-10-8-22(9-11-23)14-17-5-3-2-4-16(17)12-19/h2-7,13,15H,8-11,14H2,1H3
InChIKeyRKXKBHUTTGIGSP-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.23
Rot. Bonds4

About 2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile

2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 175854722) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID175854722
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile
SMILESCC(c1cnccn1)N1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C18H21N5/c1-15(18-13-20-6-7-21-18)23-10-8-22(9-11-23)14-17-5-3-2-4-16(17)12-19/h2-7,13,15H,8-11,14H2,1H3
InChIKeyRKXKBHUTTGIGSP-UHFFFAOYSA-N
XLogP2.23
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile (CID 175854722) is 2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile is CC(c1cnccn1)N1CCN(Cc2ccccc2C#N)CC1.
What is the InChIKey of 2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is RKXKBHUTTGIGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-15(18-13-20-6-7-21-18)23-10-8-22(9-11-23)14-17-5-3-2-4-16(17)12-19/h2-7,13,15H,8-11,14H2,1H3.
What are the key properties of 2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile?
2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 307.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-pyrazin-2-ylethyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 175854722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).