2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile

C12H21N3O — CID 63336804

IUPAC2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile
SMILESCCC(C)(C)C(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C12H21N3O/c1-4-12(2,3)11(16)15-9-7-14(6-5-13)8-10-15/h4,6-10H2,1-3H3
InChIKeyUSGYGEDMLBSQED-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.09
Rot. Bonds3

About 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile

2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile (PubChem CID 63336804) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile
PubChem CID63336804
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile
SMILESCCC(C)(C)C(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C12H21N3O/c1-4-12(2,3)11(16)15-9-7-14(6-5-13)8-10-15/h4,6-10H2,1-3H3
InChIKeyUSGYGEDMLBSQED-UHFFFAOYSA-N
XLogP1.09
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 63656391
1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
CID 62897348
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate
CID 63336764
methyl 3-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 78918272
2-[4-(3-methylpentan-3-yl)piperazin-1-yl]acetonitrile
CID 89247229
2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 118669191
4-(2,2-dimethylbutanoyl)piperazine-1-sulfonamide
CID 62677126
4-(cyanomethyl)-N-propylpiperazine-1-carboxamide
CID 60969051
2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile
CID 115928549
2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile
CID 63337260
3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile
CID 113291583

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile (CID 63336804) is 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile is CCC(C)(C)C(=O)N1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile?
The InChIKey is USGYGEDMLBSQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-12(2,3)11(16)15-9-7-14(6-5-13)8-10-15/h4,6-10H2,1-3H3.
What are the key properties of 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile?
2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile has a molecular weight of 223.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 63336804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).