2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol

C20H28FNO4 — CID 68795637

IUPAC2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol
SMILESCOC(CO)C1(C)CCCN(C(C2=CC(F)=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H28FNO4/c1-20(18(12-23)24-2)7-4-8-22(14-20)19(17-13-25-9-10-26-17)15-5-3-6-16(21)11-15/h6,9-11,13,18-19,23H,3-5,7-8,12,14H2,1-2H3
InChIKeyILWYMABQIXAJPW-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.40
Rot. Bonds6

About 2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol

2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol (PubChem CID 68795637) has the molecular formula C20H28FNO4 and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol.

Molecular Properties

Compound Name2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol
PubChem CID68795637
Molecular FormulaC20H28FNO4
Molecular Weight365.45 g/mol
Exact Mass365.20
IUPAC Name2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol
SMILESCOC(CO)C1(C)CCCN(C(C2=CC(F)=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H28FNO4/c1-20(18(12-23)24-2)7-4-8-22(14-20)19(17-13-25-9-10-26-17)15-5-3-6-16(21)11-15/h6,9-11,13,18-19,23H,3-5,7-8,12,14H2,1-2H3
InChIKeyILWYMABQIXAJPW-UHFFFAOYSA-N
XLogP3.40
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol?
The IUPAC name of 2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol (CID 68795637) is 2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol.
What is the SMILES notation for 2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol?
The canonical SMILES for 2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol is COC(CO)C1(C)CCCN(C(C2=CC(F)=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol?
The InChIKey is ILWYMABQIXAJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO4/c1-20(18(12-23)24-2)7-4-8-22(14-20)19(17-13-25-9-10-26-17)15-5-3-6-16(21)11-15/h6,9-11,13,18-19,23H,3-5,7-8,12,14H2,1-2H3.
What are the key properties of 2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol?
2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol has a molecular weight of 365.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1,4-dioxin-2-yl-(3-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidin-3-yl]-2-methoxyethanol is sourced from PubChem (CID 68795637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).