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

C18H20Cl2N2O3 — CID 134524640

IUPAC2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(Cc3c(Cl)cccc3Cl)CC2)c1
InChIInChI=1S/C18H20Cl2N2O3/c19-17-2-1-3-18(20)16(17)11-22-6-4-21(5-7-22)10-14-8-13(24)9-15(12-23)25-14/h1-3,8-9,23H,4-7,10-12H2
InChIKeyAKODXJYGIBYMRS-UHFFFAOYSA-N
MW383.28 g/mol
LogP2.76
Rot. Bonds5

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

2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one (PubChem CID 134524640) has the molecular formula C18H20Cl2N2O3 and a molecular weight of 383.28 g/mol. Its IUPAC name is 2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
PubChem CID134524640
Molecular FormulaC18H20Cl2N2O3
Molecular Weight383.28 g/mol
Exact Mass382.09
IUPAC Name2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(Cc3c(Cl)cccc3Cl)CC2)c1
InChIInChI=1S/C18H20Cl2N2O3/c19-17-2-1-3-18(20)16(17)11-22-6-4-21(5-7-22)10-14-8-13(24)9-15(12-23)25-14/h1-3,8-9,23H,4-7,10-12H2
InChIKeyAKODXJYGIBYMRS-UHFFFAOYSA-N
XLogP2.76
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one (CID 134524640) is 2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(CN2CCN(Cc3c(Cl)cccc3Cl)CC2)c1.
What is the InChIKey of 2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one?
The InChIKey is AKODXJYGIBYMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3/c19-17-2-1-3-18(20)16(17)11-22-6-4-21(5-7-22)10-14-8-13(24)9-15(12-23)25-14/h1-3,8-9,23H,4-7,10-12H2.
What are the key properties of 2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one?
2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one has a molecular weight of 383.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 134524640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).