1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one

C25H32N2O2 — CID 10023442

IUPAC1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
SMILESCc1ccccc1CN1CCN(CC(=O)C(O)(c2ccccc2)C2CCC2)CC1
InChIInChI=1S/C25H32N2O2/c1-20-8-5-6-9-21(20)18-26-14-16-27(17-15-26)19-24(28)25(29,23-12-7-13-23)22-10-3-2-4-11-22/h2-6,8-11,23,29H,7,12-19H2,1H3
InChIKeyAEMMCUXFNWMHGP-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.37
Rot. Bonds7

About 1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one

1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one (PubChem CID 10023442) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
PubChem CID10023442
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
SMILESCc1ccccc1CN1CCN(CC(=O)C(O)(c2ccccc2)C2CCC2)CC1
InChIInChI=1S/C25H32N2O2/c1-20-8-5-6-9-21(20)18-26-14-16-27(17-15-26)19-24(28)25(29,23-12-7-13-23)22-10-3-2-4-11-22/h2-6,8-11,23,29H,7,12-19H2,1H3
InChIKeyAEMMCUXFNWMHGP-UHFFFAOYSA-N
XLogP3.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
The IUPAC name of 1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one (CID 10023442) is 1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one.
What is the SMILES notation for 1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
The canonical SMILES for 1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one is Cc1ccccc1CN1CCN(CC(=O)C(O)(c2ccccc2)C2CCC2)CC1.
What is the InChIKey of 1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
The InChIKey is AEMMCUXFNWMHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-20-8-5-6-9-21(20)18-26-14-16-27(17-15-26)19-24(28)25(29,23-12-7-13-23)22-10-3-2-4-11-22/h2-6,8-11,23,29H,7,12-19H2,1H3.
What are the key properties of 1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
1-cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one has a molecular weight of 392.54 g/mol, XLogP of 3.37, 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-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one is sourced from PubChem (CID 10023442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).