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

C21H29NO4 — CID 66727190

IUPACethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(CC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H29NO4/c1-3-21(20(23)25-4-2)11-8-12-22(16-21)19(17-9-6-5-7-10-17)18-15-24-13-14-26-18/h5-6,9,13-15,19H,3-4,7-8,10-12,16H2,1-2H3
InChIKeyZSXQGNMHXFLUBD-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.05
Rot. Bonds6

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

ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate (PubChem CID 66727190) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate
PubChem CID66727190
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nameethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(CC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H29NO4/c1-3-21(20(23)25-4-2)11-8-12-22(16-21)19(17-9-6-5-7-10-17)18-15-24-13-14-26-18/h5-6,9,13-15,19H,3-4,7-8,10-12,16H2,1-2H3
InChIKeyZSXQGNMHXFLUBD-UHFFFAOYSA-N
XLogP4.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate (CID 66727190) is ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate is CCOC(=O)C1(CC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate?
The InChIKey is ZSXQGNMHXFLUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-3-21(20(23)25-4-2)11-8-12-22(16-21)19(17-9-6-5-7-10-17)18-15-24-13-14-26-18/h5-6,9,13-15,19H,3-4,7-8,10-12,16H2,1-2H3.
What are the key properties of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate?
ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidine-3-carboxylate is sourced from PubChem (CID 66727190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).