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

C19H23ClN2O3 — CID 73354995

IUPAC6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cccc(CN2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)c1
InChIInChI=1S/C19H23ClN2O3/c1-14-3-2-4-15(9-14)12-21-5-7-22(8-6-21)13-18-19(24)17(23)10-16(11-20)25-18/h2-4,9-10,24H,5-8,11-13H2,1H3
InChIKeyWHBSYZZURFEYJD-UHFFFAOYSA-N
MW362.86 g/mol
LogP2.71
Rot. Bonds5

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

6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 73354995) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is 6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID73354995
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cccc(CN2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)c1
InChIInChI=1S/C19H23ClN2O3/c1-14-3-2-4-15(9-14)12-21-5-7-22(8-6-21)13-18-19(24)17(23)10-16(11-20)25-18/h2-4,9-10,24H,5-8,11-13H2,1H3
InChIKeyWHBSYZZURFEYJD-UHFFFAOYSA-N
XLogP2.71
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one (CID 73354995) is 6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one is Cc1cccc(CN2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)c1.
What is the InChIKey of 6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is WHBSYZZURFEYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-14-3-2-4-15(9-14)12-21-5-7-22(8-6-21)13-18-19(24)17(23)10-16(11-20)25-18/h2-4,9-10,24H,5-8,11-13H2,1H3.
What are the key properties of 6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one?
6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 362.86 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 73354995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).