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

C17H18Cl2N2O3 — CID 53368786

IUPAC2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)o1
InChIInChI=1S/C17H18Cl2N2O3/c1-11-8-15(22)17(23)16(24-11)10-20-4-6-21(7-5-20)12-2-3-13(18)14(19)9-12/h2-3,8-9,23H,4-7,10H2,1H3
InChIKeyFIAHBLOVPUNTAA-UHFFFAOYSA-N
MW369.25 g/mol
LogP3.28
Rot. Bonds3

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

2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 53368786) has the molecular formula C17H18Cl2N2O3 and a molecular weight of 369.25 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID53368786
Molecular FormulaC17H18Cl2N2O3
Molecular Weight369.25 g/mol
Exact Mass368.07
IUPAC Name2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)o1
InChIInChI=1S/C17H18Cl2N2O3/c1-11-8-15(22)17(23)16(24-11)10-20-4-6-21(7-5-20)12-2-3-13(18)14(19)9-12/h2-3,8-9,23H,4-7,10H2,1H3
InChIKeyFIAHBLOVPUNTAA-UHFFFAOYSA-N
XLogP3.28
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 71590993
2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
CID 71704296
3-hydroxy-6-methyl-2-[(4-propylpiperidin-1-yl)methyl]pyran-4-one
CID 71591033
3-hydroxy-2-(morpholin-4-ylmethyl)-6-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 91640157
1-(3,4-dichlorophenyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 22198709
6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73348956
1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1379354
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 171702256
2-chloro-4-(4-ethylpiperazin-1-yl)phenol
CID 71406560
6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
CID 91640044
3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
CID 1279756

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (CID 53368786) is 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)o1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is FIAHBLOVPUNTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3/c1-11-8-15(22)17(23)16(24-11)10-20-4-6-21(7-5-20)12-2-3-13(18)14(19)9-12/h2-3,8-9,23H,4-7,10H2,1H3.
What are the key properties of 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 369.25 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 53368786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).