ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate

C20H27NO4 — CID 66727104

IUPACethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H27NO4/c1-2-24-19(22)13-16-7-6-10-21(14-16)20(17-8-4-3-5-9-17)18-15-23-11-12-25-18/h3-4,8,11-12,15-16,20H,2,5-7,9-10,13-14H2,1H3
InChIKeyGHJKGBFAORUVRK-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.66
Rot. Bonds6

About ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate

ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate (PubChem CID 66727104) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate
PubChem CID66727104
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H27NO4/c1-2-24-19(22)13-16-7-6-10-21(14-16)20(17-8-4-3-5-9-17)18-15-23-11-12-25-18/h3-4,8,11-12,15-16,20H,2,5-7,9-10,13-14H2,1H3
InChIKeyGHJKGBFAORUVRK-UHFFFAOYSA-N
XLogP3.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate (CID 66727104) is ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate?
The InChIKey is GHJKGBFAORUVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-2-24-19(22)13-16-7-6-10-21(14-16)20(17-8-4-3-5-9-17)18-15-23-11-12-25-18/h3-4,8,11-12,15-16,20H,2,5-7,9-10,13-14H2,1H3.
What are the key properties of ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate?
ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate has a molecular weight of 345.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]acetate is sourced from PubChem (CID 66727104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).