2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one

C17H24ClNO2 — CID 115874845

IUPAC2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(C(=O)N1CCCC(C)(O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-12(2)15(13-5-7-14(18)8-6-13)16(20)19-10-4-9-17(3,21)11-19/h5-8,12,15,21H,4,9-11H2,1-3H3
InChIKeyLZKQVQSRNYIUHS-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.45
Rot. Bonds3

About 2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one

2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one (PubChem CID 115874845) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one
PubChem CID115874845
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(C(=O)N1CCCC(C)(O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-12(2)15(13-5-7-14(18)8-6-13)16(20)19-10-4-9-17(3,21)11-19/h5-8,12,15,21H,4,9-11H2,1-3H3
InChIKeyLZKQVQSRNYIUHS-UHFFFAOYSA-N
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one (CID 115874845) is 2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one is CC(C)C(C(=O)N1CCCC(C)(O)C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one?
The InChIKey is LZKQVQSRNYIUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12(2)15(13-5-7-14(18)8-6-13)16(20)19-10-4-9-17(3,21)11-19/h5-8,12,15,21H,4,9-11H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one?
2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one has a molecular weight of 309.84 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 115874845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).