2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one

C16H22ClNO3 — CID 114680050

IUPAC2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one
SMILESCC1CN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CCC1O
InChIInChI=1S/C16H22ClNO3/c1-11-10-18(9-8-14(11)19)15(20)16(2,3)21-13-6-4-12(17)5-7-13/h4-7,11,14,19H,8-10H2,1-3H3
InChIKeyVOLKKDRHQBBKKN-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.73
Rot. Bonds3

About 2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one

2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one (PubChem CID 114680050) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one
PubChem CID114680050
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one
SMILESCC1CN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CCC1O
InChIInChI=1S/C16H22ClNO3/c1-11-10-18(9-8-14(11)19)15(20)16(2,3)21-13-6-4-12(17)5-7-13/h4-7,11,14,19H,8-10H2,1-3H3
InChIKeyVOLKKDRHQBBKKN-UHFFFAOYSA-N
XLogP2.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one (CID 114680050) is 2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one is CC1CN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CCC1O.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one?
The InChIKey is VOLKKDRHQBBKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-11-10-18(9-8-14(11)19)15(20)16(2,3)21-13-6-4-12(17)5-7-13/h4-7,11,14,19H,8-10H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one?
2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one has a molecular weight of 311.81 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 114680050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).