3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one

C21H30N2O2 — CID 10450090

IUPAC3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one
SMILESC=CCCN1CCN(CC(=O)C(O)(c2ccccc2)C2CCC2)CC1
InChIInChI=1S/C21H30N2O2/c1-2-3-12-22-13-15-23(16-14-22)17-20(24)21(25,19-10-7-11-19)18-8-5-4-6-9-18/h2,4-6,8-9,19,25H,1,3,7,10-17H2
InChIKeyXYJZEMYDBLYKMK-UHFFFAOYSA-N
MW342.48 g/mol
LogP2.44
Rot. Bonds8

About 3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one

3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one (PubChem CID 10450090) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one.

Molecular Properties

Compound Name3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one
PubChem CID10450090
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one
SMILESC=CCCN1CCN(CC(=O)C(O)(c2ccccc2)C2CCC2)CC1
InChIInChI=1S/C21H30N2O2/c1-2-3-12-22-13-15-23(16-14-22)17-20(24)21(25,19-10-7-11-19)18-8-5-4-6-9-18/h2,4-6,8-9,19,25H,1,3,7,10-17H2
InChIKeyXYJZEMYDBLYKMK-UHFFFAOYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-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 3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
The IUPAC name of 3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one (CID 10450090) is 3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one.
What is the SMILES notation for 3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
The canonical SMILES for 3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one is C=CCCN1CCN(CC(=O)C(O)(c2ccccc2)C2CCC2)CC1.
What is the InChIKey of 3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
The InChIKey is XYJZEMYDBLYKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-2-3-12-22-13-15-23(16-14-22)17-20(24)21(25,19-10-7-11-19)18-8-5-4-6-9-18/h2,4-6,8-9,19,25H,1,3,7,10-17H2.
What are the key properties of 3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one has a molecular weight of 342.48 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one is sourced from PubChem (CID 10450090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).