3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

C21H27ClN2O3 — CID 54703757

IUPAC3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c(C(c2ccc(Cl)cc2)N2CCCCC2)c1=O
InChIInChI=1S/C21H27ClN2O3/c1-15-14-18(25)19(21(26)24(15)12-13-27-2)20(23-10-4-3-5-11-23)16-6-8-17(22)9-7-16/h6-9,14,20,25H,3-5,10-13H2,1-2H3
InChIKeyQLAQBKYYWIBPQD-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.74
Rot. Bonds6

About 3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (PubChem CID 54703757) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
PubChem CID54703757
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c(C(c2ccc(Cl)cc2)N2CCCCC2)c1=O
InChIInChI=1S/C21H27ClN2O3/c1-15-14-18(25)19(21(26)24(15)12-13-27-2)20(23-10-4-3-5-11-23)16-6-8-17(22)9-7-16/h6-9,14,20,25H,3-5,10-13H2,1-2H3
InChIKeyQLAQBKYYWIBPQD-UHFFFAOYSA-N
XLogP3.74
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The IUPAC name of 3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (CID 54703757) is 3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is COCCn1c(C)cc(O)c(C(c2ccc(Cl)cc2)N2CCCCC2)c1=O.
What is the InChIKey of 3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The InChIKey is QLAQBKYYWIBPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-15-14-18(25)19(21(26)24(15)12-13-27-2)20(23-10-4-3-5-11-23)16-6-8-17(22)9-7-16/h6-9,14,20,25H,3-5,10-13H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one has a molecular weight of 390.91 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is sourced from PubChem (CID 54703757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).