2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one

C20H26ClN3O3 — CID 71704697

IUPAC2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(CCOc3ccccc3Cl)CC2)n1C
InChIInChI=1S/C20H26ClN3O3/c1-15-13-18(25)20(26)17(22(15)2)14-24-9-7-23(8-10-24)11-12-27-19-6-4-3-5-16(19)21/h3-6,13,26H,7-12,14H2,1-2H3
InChIKeyYUHDKOJWBQQCOF-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.25
Rot. Bonds6

About 2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one

2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one (PubChem CID 71704697) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one
PubChem CID71704697
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(CCOc3ccccc3Cl)CC2)n1C
InChIInChI=1S/C20H26ClN3O3/c1-15-13-18(25)20(26)17(22(15)2)14-24-9-7-23(8-10-24)11-12-27-19-6-4-3-5-16(19)21/h3-6,13,26H,7-12,14H2,1-2H3
InChIKeyYUHDKOJWBQQCOF-UHFFFAOYSA-N
XLogP2.25
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one?
The IUPAC name of 2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one (CID 71704697) is 2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one.
What is the SMILES notation for 2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one?
The canonical SMILES for 2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one is Cc1cc(=O)c(O)c(CN2CCN(CCOc3ccccc3Cl)CC2)n1C.
What is the InChIKey of 2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one?
The InChIKey is YUHDKOJWBQQCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-15-13-18(25)20(26)17(22(15)2)14-24-9-7-23(8-10-24)11-12-27-19-6-4-3-5-16(19)21/h3-6,13,26H,7-12,14H2,1-2H3.
What are the key properties of 2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one?
2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one has a molecular weight of 391.90 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-hydroxy-1,6-dimethylpyridin-4-one is sourced from PubChem (CID 71704697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).