4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile

C16H22N4 — CID 66203853

IUPAC4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N1CCN(C2CNC2)CC1
InChIInChI=1S/C16H22N4/c1-13(15-4-2-14(10-17)3-5-15)19-6-8-20(9-7-19)16-11-18-12-16/h2-5,13,16,18H,6-9,11-12H2,1H3
InChIKeyOZQKHIHVMBUKNX-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.21
Rot. Bonds3

About 4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile

4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile (PubChem CID 66203853) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile
PubChem CID66203853
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N1CCN(C2CNC2)CC1
InChIInChI=1S/C16H22N4/c1-13(15-4-2-14(10-17)3-5-15)19-6-8-20(9-7-19)16-11-18-12-16/h2-5,13,16,18H,6-9,11-12H2,1H3
InChIKeyOZQKHIHVMBUKNX-UHFFFAOYSA-N
XLogP1.21
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile (CID 66203853) is 4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile is CC(c1ccc(C#N)cc1)N1CCN(C2CNC2)CC1.
What is the InChIKey of 4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is OZQKHIHVMBUKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-13(15-4-2-14(10-17)3-5-15)19-6-8-20(9-7-19)16-11-18-12-16/h2-5,13,16,18H,6-9,11-12H2,1H3.
What are the key properties of 4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile?
4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 66203853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).