1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one

C12H20N2O2 — CID 106741463

IUPAC1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C12H20N2O2/c1-4-5-11(15)14-8-6-13(7-9-14)10-12(2,3)16/h16H,6-10H2,1-3H3
InChIKeyYRXKWDLEUNIZAO-UHFFFAOYSA-N
MW224.30 g/mol
LogP-0.08
Rot. Bonds2

About 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one

1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one (PubChem CID 106741463) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one
PubChem CID106741463
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C12H20N2O2/c1-4-5-11(15)14-8-6-13(7-9-14)10-12(2,3)16/h16H,6-10H2,1-3H3
InChIKeyYRXKWDLEUNIZAO-UHFFFAOYSA-N
XLogP-0.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one (CID 106741463) is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCN(CC(C)(C)O)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one?
The InChIKey is YRXKWDLEUNIZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-5-11(15)14-8-6-13(7-9-14)10-12(2,3)16/h16H,6-10H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one?
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one has a molecular weight of 224.30 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 106741463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).