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

C20H26N2O2 — CID 10064964

IUPAC1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)propan-2-one
SMILESC#CCN1CCN(CC(=O)C(O)(c2ccccc2)C2CCC2)CC1
InChIInChI=1S/C20H26N2O2/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/h1,3-5,7-8,18,24H,6,9-16H2
InChIKeyYLYJYMWKFRHAED-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.49
Rot. Bonds6

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

1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)propan-2-one (PubChem CID 10064964) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)propan-2-one
PubChem CID10064964
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)propan-2-one
SMILESC#CCN1CCN(CC(=O)C(O)(c2ccccc2)C2CCC2)CC1
InChIInChI=1S/C20H26N2O2/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/h1,3-5,7-8,18,24H,6,9-16H2
InChIKeyYLYJYMWKFRHAED-UHFFFAOYSA-N
XLogP1.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-ynylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)propan-2-one (CID 10064964) is 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-ynylpiperazin-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-ynylpiperazin-1-yl)propan-2-one?
The InChIKey is YLYJYMWKFRHAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/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/h1,3-5,7-8,18,24H,6,9-16H2.
What are the key properties of 1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)propan-2-one?
1-cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-ynylpiperazin-1-yl)propan-2-one has a molecular weight of 326.44 g/mol, XLogP of 1.49, 6 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-ynylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 10064964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).