2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile

C17H21N3 — CID 63339568

IUPAC2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C17H21N3/c1-2-17(15-18)20-13-11-19(12-14-20)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,2,10-14H2,1H3
InChIKeyGQTGXUKGMPXDGM-UHFFFAOYSA-N
MW267.38 g/mol
LogP1.96
Rot. Bonds3

About 2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile

2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile (PubChem CID 63339568) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile
PubChem CID63339568
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C17H21N3/c1-2-17(15-18)20-13-11-19(12-14-20)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,2,10-14H2,1H3
InChIKeyGQTGXUKGMPXDGM-UHFFFAOYSA-N
XLogP1.96
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 51.96
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-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile (CID 63339568) is 2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(CC#Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile?
The InChIKey is GQTGXUKGMPXDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-2-17(15-18)20-13-11-19(12-14-20)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,2,10-14H2,1H3.
What are the key properties of 2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile?
2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile has a molecular weight of 267.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63339568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).