2-(4-but-2-ynylpiperazin-1-yl)propanenitrile

C11H17N3 — CID 63339201

IUPAC2-(4-but-2-ynylpiperazin-1-yl)propanenitrile
SMILESCC#CCN1CCN(C(C)C#N)CC1
InChIInChI=1S/C11H17N3/c1-3-4-5-13-6-8-14(9-7-13)11(2)10-12/h11H,5-9H2,1-2H3
InChIKeyLRWFXGXURVPJFR-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.54
Rot. Bonds2

About 2-(4-but-2-ynylpiperazin-1-yl)propanenitrile

2-(4-but-2-ynylpiperazin-1-yl)propanenitrile (PubChem CID 63339201) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 2-(4-but-2-ynylpiperazin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(4-but-2-ynylpiperazin-1-yl)propanenitrile
PubChem CID63339201
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name2-(4-but-2-ynylpiperazin-1-yl)propanenitrile
SMILESCC#CCN1CCN(C(C)C#N)CC1
InChIInChI=1S/C11H17N3/c1-3-4-5-13-6-8-14(9-7-13)11(2)10-12/h11H,5-9H2,1-2H3
InChIKeyLRWFXGXURVPJFR-UHFFFAOYSA-N
XLogP0.54
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynylpiperazin-1-yl)propanenitrile?
The IUPAC name of 2-(4-but-2-ynylpiperazin-1-yl)propanenitrile (CID 63339201) is 2-(4-but-2-ynylpiperazin-1-yl)propanenitrile.
What is the SMILES notation for 2-(4-but-2-ynylpiperazin-1-yl)propanenitrile?
The canonical SMILES for 2-(4-but-2-ynylpiperazin-1-yl)propanenitrile is CC#CCN1CCN(C(C)C#N)CC1.
What is the InChIKey of 2-(4-but-2-ynylpiperazin-1-yl)propanenitrile?
The InChIKey is LRWFXGXURVPJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-3-4-5-13-6-8-14(9-7-13)11(2)10-12/h11H,5-9H2,1-2H3.
What are the key properties of 2-(4-but-2-ynylpiperazin-1-yl)propanenitrile?
2-(4-but-2-ynylpiperazin-1-yl)propanenitrile has a molecular weight of 191.28 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynylpiperazin-1-yl)propanenitrile is sourced from PubChem (CID 63339201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).