1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one

C20H28N2O2 — CID 10426670

IUPAC1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one
SMILESC=CCN1CCN(CC(=O)C(O)(c2ccccc2)C2CCC2)CC1
InChIInChI=1S/C20H28N2O2/c1-2-11-21-12-14-22(15-13-21)16-19(23)20(24,18-9-6-10-18)17-7-4-3-5-8-17/h2-5,7-8,18,24H,1,6,9-16H2
InChIKeyZMNUXXPBCFVUNL-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.05
Rot. Bonds7

About 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one

1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one (PubChem CID 10426670) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one
PubChem CID10426670
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one
SMILESC=CCN1CCN(CC(=O)C(O)(c2ccccc2)C2CCC2)CC1
InChIInChI=1S/C20H28N2O2/c1-2-11-21-12-14-22(15-13-21)16-19(23)20(24,18-9-6-10-18)17-7-4-3-5-8-17/h2-5,7-8,18,24H,1,6,9-16H2
InChIKeyZMNUXXPBCFVUNL-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one (CID 10426670) is 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one is C=CCN1CCN(CC(=O)C(O)(c2ccccc2)C2CCC2)CC1.
What is the InChIKey of 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one?
The InChIKey is ZMNUXXPBCFVUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-2-11-21-12-14-22(15-13-21)16-19(23)20(24,18-9-6-10-18)17-7-4-3-5-8-17/h2-5,7-8,18,24H,1,6,9-16H2.
What are the key properties of 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one?
1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one has a molecular weight of 328.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 10426670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).