1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one

C20H25N3O4 — CID 53367911

IUPAC1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
SMILESCOc1cn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(CO)cc1=O
InChIInChI=1S/C20H25N3O4/c1-27-19-13-23(17(15-24)11-18(19)25)14-20(26)22-9-7-21(8-10-22)12-16-5-3-2-4-6-16/h2-6,11,13,24H,7-10,12,14-15H2,1H3
InChIKeyKIBHWPHHIQIQAU-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.69
Rot. Bonds6

About 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one (PubChem CID 53367911) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
PubChem CID53367911
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
SMILESCOc1cn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(CO)cc1=O
InChIInChI=1S/C20H25N3O4/c1-27-19-13-23(17(15-24)11-18(19)25)14-20(26)22-9-7-21(8-10-22)12-16-5-3-2-4-6-16/h2-6,11,13,24H,7-10,12,14-15H2,1H3
InChIKeyKIBHWPHHIQIQAU-UHFFFAOYSA-N
XLogP0.69
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one
CID 56761874
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
CID 53368904
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)acetamide
CID 113173155
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
CID 37317226
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
2-[5-methoxy-4-oxo-2-(piperidin-1-ylmethyl)-1-pyridinyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 97266257
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(2-ethoxyphenyl)acetamide
CID 18566942
2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-propan-2-ylacetamide
CID 30544629

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one (CID 53367911) is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one is COc1cn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(CO)cc1=O.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one?
The InChIKey is KIBHWPHHIQIQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-27-19-13-23(17(15-24)11-18(19)25)14-20(26)22-9-7-21(8-10-22)12-16-5-3-2-4-6-16/h2-6,11,13,24H,7-10,12,14-15H2,1H3.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one?
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one has a molecular weight of 371.44 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one is sourced from PubChem (CID 53367911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).