2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile

C21H24N4O — CID 10383132

IUPAC2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESN#CC(c1cccnc1)N1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C21H24N4O/c22-16-20(19-9-5-11-23-17-19)24-12-14-25(15-13-24)21(26)10-4-8-18-6-2-1-3-7-18/h1-3,5-7,9,11,17,20H,4,8,10,12-15H2
InChIKeyXUGDESZYKGRZPP-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile

2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile (PubChem CID 10383132) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
PubChem CID10383132
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESN#CC(c1cccnc1)N1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C21H24N4O/c22-16-20(19-9-5-11-23-17-19)24-12-14-25(15-13-24)21(26)10-4-8-18-6-2-1-3-7-18/h1-3,5-7,9,11,17,20H,4,8,10,12-15H2
InChIKeyXUGDESZYKGRZPP-UHFFFAOYSA-N
XLogP2.81
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The IUPAC name of 2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile (CID 10383132) is 2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile.
What is the SMILES notation for 2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The canonical SMILES for 2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile is N#CC(c1cccnc1)N1CCN(C(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The InChIKey is XUGDESZYKGRZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c22-16-20(19-9-5-11-23-17-19)24-12-14-25(15-13-24)21(26)10-4-8-18-6-2-1-3-7-18/h1-3,5-7,9,11,17,20H,4,8,10,12-15H2.
What are the key properties of 2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile has a molecular weight of 348.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylbutanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile is sourced from PubChem (CID 10383132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).