2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile

C12H21N3 — CID 55219488

IUPAC2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile
SMILESC=CC(C)N1CCN(C(C#N)CC)CC1
InChIInChI=1S/C12H21N3/c1-4-11(3)14-6-8-15(9-7-14)12(5-2)10-13/h4,11-12H,1,5-9H2,2-3H3
InChIKeyNXKQHZPDKHOHRS-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.48
Rot. Bonds4

About 2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile

2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile (PubChem CID 55219488) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile
PubChem CID55219488
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile
SMILESC=CC(C)N1CCN(C(C#N)CC)CC1
InChIInChI=1S/C12H21N3/c1-4-11(3)14-6-8-15(9-7-14)12(5-2)10-13/h4,11-12H,1,5-9H2,2-3H3
InChIKeyNXKQHZPDKHOHRS-UHFFFAOYSA-N
XLogP1.48
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile?
The IUPAC name of 2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile (CID 55219488) is 2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile.
What is the SMILES notation for 2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile?
The canonical SMILES for 2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile is C=CC(C)N1CCN(C(C#N)CC)CC1.
What is the InChIKey of 2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile?
The InChIKey is NXKQHZPDKHOHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-4-11(3)14-6-8-15(9-7-14)12(5-2)10-13/h4,11-12H,1,5-9H2,2-3H3.
What are the key properties of 2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile?
2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile has a molecular weight of 207.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile is sourced from PubChem (CID 55219488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).