2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one

C18H21ClN2O3 — CID 73354993

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C18H21ClN2O3/c19-11-15-10-16(22)18(23)17(24-15)13-21-8-6-20(7-9-21)12-14-4-2-1-3-5-14/h1-5,10,23H,6-9,11-13H2
InChIKeyPEUBMCZLKYWXLW-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.40
Rot. Bonds5

About 2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one

2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one (PubChem CID 73354993) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
PubChem CID73354993
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C18H21ClN2O3/c19-11-15-10-16(22)18(23)17(24-15)13-21-8-6-20(7-9-21)12-14-4-2-1-3-5-14/h1-5,10,23H,6-9,11-13H2
InChIKeyPEUBMCZLKYWXLW-UHFFFAOYSA-N
XLogP2.40
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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-[(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)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-pyran-4-one
CID 46933338
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
6-(Chloromethyl)-2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73352038
2-[(4-Benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 11738538
6-(Chloromethyl)-2-[[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]methyl]-3-hydroxy-pyran-4-one
CID 46933339
1-[[6-(Chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 71654946
6-(chloromethyl)-3-hydroxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyran-4-one
CID 71654947

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one (CID 73354993) is 2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CCN(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
The InChIKey is PEUBMCZLKYWXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c19-11-15-10-16(22)18(23)17(24-15)13-21-8-6-20(7-9-21)12-14-4-2-1-3-5-14/h1-5,10,23H,6-9,11-13H2.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one?
2-[(4-benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one has a molecular weight of 348.83 g/mol, XLogP of 2.40, 5 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]-6-(chloromethyl)-3-hydroxypyran-4-one is sourced from PubChem (CID 73354993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).