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

C16H22N4O — CID 10085405

IUPAC2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESCC(C)(C)C(=O)N1CCN(C(C#N)c2cccnc2)CC1
InChIInChI=1S/C16H22N4O/c1-16(2,3)15(21)20-9-7-19(8-10-20)14(11-17)13-5-4-6-18-12-13/h4-6,12,14H,7-10H2,1-3H3
InChIKeyAIFRPOVILWOZEW-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.84
Rot. Bonds2

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

2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile (PubChem CID 10085405) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
PubChem CID10085405
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESCC(C)(C)C(=O)N1CCN(C(C#N)c2cccnc2)CC1
InChIInChI=1S/C16H22N4O/c1-16(2,3)15(21)20-9-7-19(8-10-20)14(11-17)13-5-4-6-18-12-13/h4-6,12,14H,7-10H2,1-3H3
InChIKeyAIFRPOVILWOZEW-UHFFFAOYSA-N
XLogP1.84
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The IUPAC name of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile (CID 10085405) is 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile.
What is the SMILES notation for 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The canonical SMILES for 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile is CC(C)(C)C(=O)N1CCN(C(C#N)c2cccnc2)CC1.
What is the InChIKey of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The InChIKey is AIFRPOVILWOZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-16(2,3)15(21)20-9-7-19(8-10-20)14(11-17)13-5-4-6-18-12-13/h4-6,12,14H,7-10H2,1-3H3.
What are the key properties of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile has a molecular weight of 286.38 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile is sourced from PubChem (CID 10085405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).