2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C18H21ClN2O4 — CID 53368813

IUPAC2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(Cc3cccc(Cl)c3)CC2)c1O
InChIInChI=1S/C18H21ClN2O4/c19-14-3-1-2-13(8-14)10-20-4-6-21(7-5-20)11-17-18(24)16(23)9-15(12-22)25-17/h1-3,8-9,22,24H,4-7,10-12H2
InChIKeyGVXHFNAGVHFXSJ-UHFFFAOYSA-N
MW364.83 g/mol
LogP1.81
Rot. Bonds5

About 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 53368813) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID53368813
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(Cc3cccc(Cl)c3)CC2)c1O
InChIInChI=1S/C18H21ClN2O4/c19-14-3-1-2-13(8-14)10-20-4-6-21(7-5-20)11-17-18(24)16(23)9-15(12-22)25-17/h1-3,8-9,22,24H,4-7,10-12H2
InChIKeyGVXHFNAGVHFXSJ-UHFFFAOYSA-N
XLogP1.81
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478119
6-(Chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73347429
2-[[4-[(3,4-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 130210204
3-Hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 139562110
2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 46188300
2-[2-[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol
CID 2223706
2-[[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591124
2-((4-(3-chlorobenzyl)piperazin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one
CID 53370686
2-[[4-[(2,6-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 130210205
2-[[4-[(3,4-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
CID 134524639
2-[[4-[(2,6-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
CID 134524640
6-[[4-[(3-Chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one
CID 139326746

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 53368813) is 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(CN2CCN(Cc3cccc(Cl)c3)CC2)c1O.
What is the InChIKey of 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is GVXHFNAGVHFXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c19-14-3-1-2-13(8-14)10-20-4-6-21(7-5-20)11-17-18(24)16(23)9-15(12-22)25-17/h1-3,8-9,22,24H,4-7,10-12H2.
What are the key properties of 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 364.83 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 53368813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).