4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one

C20H22F2N2O2 — CID 46035835

IUPAC4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
SMILESCCOc1cccc(N2CCN(Cc3c(F)cccc3F)C(C)C2=O)c1
InChIInChI=1S/C20H22F2N2O2/c1-3-26-16-7-4-6-15(12-16)24-11-10-23(14(2)20(24)25)13-17-18(21)8-5-9-19(17)22/h4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyGSIIYOHRZSIMIM-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.60
Rot. Bonds5

About 4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one

4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one (PubChem CID 46035835) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
PubChem CID46035835
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Name4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
SMILESCCOc1cccc(N2CCN(Cc3c(F)cccc3F)C(C)C2=O)c1
InChIInChI=1S/C20H22F2N2O2/c1-3-26-16-7-4-6-15(12-16)24-11-10-23(14(2)20(24)25)13-17-18(21)8-5-9-19(17)22/h4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyGSIIYOHRZSIMIM-UHFFFAOYSA-N
XLogP3.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one (CID 46035835) is 4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one is CCOc1cccc(N2CCN(Cc3c(F)cccc3F)C(C)C2=O)c1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one?
The InChIKey is GSIIYOHRZSIMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c1-3-26-16-7-4-6-15(12-16)24-11-10-23(14(2)20(24)25)13-17-18(21)8-5-9-19(17)22/h4-9,12,14H,3,10-11,13H2,1-2H3.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one?
4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one has a molecular weight of 360.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46035835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).