1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol

C21H31NO3 — CID 91476386

IUPAC1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol
SMILESCCC1(C(C)O)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H31NO3/c1-3-21(17(2)23)10-7-11-22(16-21)19(20-15-24-12-13-25-20)14-18-8-5-4-6-9-18/h4-5,8,12-13,15,17,19,23H,3,6-7,9-11,14,16H2,1-2H3
InChIKeyIBQMCFNVDVCWHL-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.25
Rot. Bonds6

About 1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol

1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol (PubChem CID 91476386) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol
PubChem CID91476386
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol
SMILESCCC1(C(C)O)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H31NO3/c1-3-21(17(2)23)10-7-11-22(16-21)19(20-15-24-12-13-25-20)14-18-8-5-4-6-9-18/h4-5,8,12-13,15,17,19,23H,3,6-7,9-11,14,16H2,1-2H3
InChIKeyIBQMCFNVDVCWHL-UHFFFAOYSA-N
XLogP4.25
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol?
The IUPAC name of 1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol (CID 91476386) is 1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol is CCC1(C(C)O)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol?
The InChIKey is IBQMCFNVDVCWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-3-21(17(2)23)10-7-11-22(16-21)19(20-15-24-12-13-25-20)14-18-8-5-4-6-9-18/h4-5,8,12-13,15,17,19,23H,3,6-7,9-11,14,16H2,1-2H3.
What are the key properties of 1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol?
1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol has a molecular weight of 345.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]ethanol is sourced from PubChem (CID 91476386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).