1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one

C19H22ClN3O4 — CID 53368904

IUPAC1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
SMILESCOc1cn(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(CO)cc1=O
InChIInChI=1S/C19H22ClN3O4/c1-27-18-11-23(16(13-24)10-17(18)25)12-19(26)22-7-5-21(6-8-22)15-4-2-3-14(20)9-15/h2-4,9-11,24H,5-8,12-13H2,1H3
InChIKeyPIGUCLHHLHPLOS-UHFFFAOYSA-N
MW391.86 g/mol
LogP1.35
Rot. Bonds5

About 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one

1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one (PubChem CID 53368904) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one.

Molecular Properties

Compound Name1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
PubChem CID53368904
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
SMILESCOc1cn(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(CO)cc1=O
InChIInChI=1S/C19H22ClN3O4/c1-27-18-11-23(16(13-24)10-17(18)25)12-19(26)22-7-5-21(6-8-22)15-4-2-3-14(20)9-15/h2-4,9-11,24H,5-8,12-13H2,1H3
InChIKeyPIGUCLHHLHPLOS-UHFFFAOYSA-N
XLogP1.35
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
CID 53367911
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one
CID 29135161
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
CID 121448945
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2683207
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
N-(5-chloro-2-methoxyphenyl)-2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1-pyridinyl]acetamide
CID 16853159
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203423
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide
CID 30168491

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one?
The IUPAC name of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one (CID 53368904) is 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one.
What is the SMILES notation for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one?
The canonical SMILES for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one is COc1cn(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(CO)cc1=O.
What is the InChIKey of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one?
The InChIKey is PIGUCLHHLHPLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-27-18-11-23(16(13-24)10-17(18)25)12-19(26)22-7-5-21(6-8-22)15-4-2-3-14(20)9-15/h2-4,9-11,24H,5-8,12-13H2,1H3.
What are the key properties of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one?
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one has a molecular weight of 391.86 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one is sourced from PubChem (CID 53368904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).