1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone

C11H18N2O — CID 170992967

IUPAC1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone
SMILESC#CC(C)(C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C11H18N2O/c1-5-11(3,4)13-8-6-12(7-9-13)10(2)14/h1H,6-9H2,2-4H3
InChIKeyYWBWKAFBLUZEMT-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.56
Rot. Bonds1

About 1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone

1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone (PubChem CID 170992967) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone
PubChem CID170992967
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone
SMILESC#CC(C)(C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C11H18N2O/c1-5-11(3,4)13-8-6-12(7-9-13)10(2)14/h1H,6-9H2,2-4H3
InChIKeyYWBWKAFBLUZEMT-UHFFFAOYSA-N
XLogP0.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one
CID 86610208
1-(4-tert-butylpiperazin-1-yl)ethanone
CID 20580594
2-methyl-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]propanenitrile
CID 112723615
2-(2-methylbut-3-yn-2-yl)thiazinane 1,1-dioxide
CID 116816826
2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 65018811
ethene;1-pyrrolidin-1-ylethanone
CID 155736333
1-(4-methylpiperazin-1-yl)ethanone
CID 550758
1-(azetidin-1-yl)ethanone
CID 14061673
1-(4-acetyl-1,4-diazepan-1-yl)-2-hydroxy-2-methylpropan-1-one
CID 103429771
azepan-1-yl-(4-tert-butylpiperazin-1-yl)methanone
CID 116654564
propane;1-pyrrolidin-1-ylethanone
CID 143432619
1-[4-[4-(4-acetylpiperazine-1-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 2375184

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone (CID 170992967) is 1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone is C#CC(C)(C)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone?
The InChIKey is YWBWKAFBLUZEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-5-11(3,4)13-8-6-12(7-9-13)10(2)14/h1H,6-9H2,2-4H3.
What are the key properties of 1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone?
1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone has a molecular weight of 194.28 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 170992967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).