2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile

C14H21N3O — CID 71986240

IUPAC2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C14H21N3O/c15-6-7-16-8-10-17(11-9-16)14(18)12-13-4-2-1-3-5-13/h4H,1-3,5,7-12H2
InChIKeyWDMMBABYHIUBFQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.54
Rot. Bonds3

About 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile

2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile (PubChem CID 71986240) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile
PubChem CID71986240
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C14H21N3O/c15-6-7-16-8-10-17(11-9-16)14(18)12-13-4-2-1-3-5-13/h4H,1-3,5,7-12H2
InChIKeyWDMMBABYHIUBFQ-UHFFFAOYSA-N
XLogP1.54
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile (CID 71986240) is 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)CC2=CCCCC2)CC1.
What is the InChIKey of 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile?
The InChIKey is WDMMBABYHIUBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c15-6-7-16-8-10-17(11-9-16)14(18)12-13-4-2-1-3-5-13/h4H,1-3,5,7-12H2.
What are the key properties of 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile?
2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile has a molecular weight of 247.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 71986240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).