2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one

C18H22N2O3 — CID 11738538

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(Cc3ccccc3)CC2)o1
InChIInChI=1S/C18H22N2O3/c1-14-11-16(21)18(22)17(23-14)13-20-9-7-19(8-10-20)12-15-5-3-2-4-6-15/h2-6,11,22H,7-10,12-13H2,1H3
InChIKeyQMYPPIXMDRQDLC-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.97
Rot. Bonds4

About 2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one

2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 11738538) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID11738538
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(Cc3ccccc3)CC2)o1
InChIInChI=1S/C18H22N2O3/c1-14-11-16(21)18(22)17(23-14)13-20-9-7-19(8-10-20)12-15-5-3-2-4-6-15/h2-6,11,22H,7-10,12-13H2,1H3
InChIKeyQMYPPIXMDRQDLC-UHFFFAOYSA-N
XLogP1.97
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide
CID 7293003
2-[[Benzyl(methyl)amino]methyl]-5-hydroxypyran-4-one
CID 130407957
2-({6-[(4-benzylpiperazin-1-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-(2-methoxyethyl)acetamide
CID 7293021
2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478119
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide
CID 7293015
6-(Chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 46912218
6-Chloromethyl-2-[4-(4-fluorobenzyl)piperazin-1-ylmethyl]-3-hydroxy-4H-pyran-4-one
CID 46933337
6-(Chloromethyl)-3-hydroxy-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 71661059
6-(Chloromethyl)-3-hydroxy-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 72194355
6-(Chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73347429
2-({6-[(4-benzylpiperazin-1-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N,N-diethylacetamide
CID 7292953
2-({6-[(4-benzylpiperazin-1-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-methylacetamide
CID 7292997

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one (CID 11738538) is 2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(Cc3ccccc3)CC2)o1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is QMYPPIXMDRQDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-14-11-16(21)18(22)17(23-14)13-20-9-7-19(8-10-20)12-15-5-3-2-4-6-15/h2-6,11,22H,7-10,12-13H2,1H3.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 314.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 11738538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).