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

C16H20N4 — CID 63339171

IUPAC2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile
SMILESCCC(C#N)N1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C16H20N4/c1-2-16(12-18)20-9-7-19(8-10-20)13-15-6-4-3-5-14(15)11-17/h3-6,16H,2,7-10,13H2,1H3
InChIKeyWGGVVVPTSUCAGX-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.98
Rot. Bonds4

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

2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 63339171) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID63339171
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile
SMILESCCC(C#N)N1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C16H20N4/c1-2-16(12-18)20-9-7-19(8-10-20)13-15-6-4-3-5-14(15)11-17/h3-6,16H,2,7-10,13H2,1H3
InChIKeyWGGVVVPTSUCAGX-UHFFFAOYSA-N
XLogP1.98
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile (CID 63339171) is 2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile is CCC(C#N)N1CCN(Cc2ccccc2C#N)CC1.
What is the InChIKey of 2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is WGGVVVPTSUCAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-2-16(12-18)20-9-7-19(8-10-20)13-15-6-4-3-5-14(15)11-17/h3-6,16H,2,7-10,13H2,1H3.
What are the key properties of 2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile?
2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 63339171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).