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

C19H24N2O4 — CID 1478134

IUPAC2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCc1cccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)c1C
InChIInChI=1S/C19H24N2O4/c1-13-4-3-5-16(14(13)2)21-8-6-20(7-9-21)11-18-19(24)17(23)10-15(12-22)25-18/h3-5,10,22,24H,6-9,11-12H2,1-2H3
InChIKeyUIVOODSGJGUJCE-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.78
Rot. Bonds4

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

2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 1478134) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID1478134
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCc1cccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)c1C
InChIInChI=1S/C19H24N2O4/c1-13-4-3-5-16(14(13)2)21-8-6-20(7-9-21)11-18-19(24)17(23)10-15(12-22)25-18/h3-5,10,22,24H,6-9,11-12H2,1-2H3
InChIKeyUIVOODSGJGUJCE-UHFFFAOYSA-N
XLogP1.78
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-4H-pyran-4-one
CID 1478125
3-Hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazinyl)methyl]pyran-4-one
CID 720194
2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 705398
3-Hydroxy-6-methyl-2-[4-(3-trifluoromethylphenyl)piperazin-1-ylmethyl]-4H-pyran-4-one
CID 11372074
6-(Chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73348956
3-Hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
CID 90741067
2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one
CID 163560940
3-Hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one
CID 6986787
2-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 45103073
2-[(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-hydroxypyran-4-one
CID 60331842
2-{2-[4-(2,3-Dimethylphenyl)piperazinyl]-2-oxoethoxy}acetic acid
CID 17379056
3-Hydroxy-6-methyl-2-[[4-(o-tolyl)piperazin-1-yl]methyl]pyran-4-one
CID 71590993

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 1478134) is 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is Cc1cccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)c1C.
What is the InChIKey of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is UIVOODSGJGUJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13-4-3-5-16(14(13)2)21-8-6-20(7-9-21)11-18-19(24)17(23)10-15(12-22)25-18/h3-5,10,22,24H,6-9,11-12H2,1-2H3.
What are the key properties of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 344.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 1478134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).