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

C18H21ClN2O3 — CID 71591124

IUPAC2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(Cc3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C18H21ClN2O3/c1-13-10-16(22)18(23)17(24-13)12-21-8-6-20(7-9-21)11-14-2-4-15(19)5-3-14/h2-5,10,23H,6-9,11-12H2,1H3
InChIKeyVJGODOQLKYAUOW-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.63
Rot. Bonds4

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

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 71591124) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID71591124
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(Cc3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C18H21ClN2O3/c1-13-10-16(22)18(23)17(24-13)12-21-8-6-20(7-9-21)11-14-2-4-15(19)5-3-14/h2-5,10,23H,6-9,11-12H2,1H3
InChIKeyVJGODOQLKYAUOW-UHFFFAOYSA-N
XLogP2.63
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (CID 71591124) is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(Cc3ccc(Cl)cc3)CC2)o1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is VJGODOQLKYAUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-13-10-16(22)18(23)17(24-13)12-21-8-6-20(7-9-21)11-14-2-4-15(19)5-3-14/h2-5,10,23H,6-9,11-12H2,1H3.
What are the key properties of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 348.83 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 71591124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).