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

C22H29NO4 — CID 66726981

IUPACethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylate
SMILESC=CCC1(C(=O)OCC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C22H29NO4/c1-3-11-22(21(24)26-4-2)12-8-13-23(17-22)20(18-9-6-5-7-10-18)19-16-25-14-15-27-19/h3,5-6,9,14-16,20H,1,4,7-8,10-13,17H2,2H3
InChIKeySZKRJGCJZOWVIE-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.21
Rot. Bonds7

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

ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylate (PubChem CID 66726981) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylate
PubChem CID66726981
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Nameethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylate
SMILESC=CCC1(C(=O)OCC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C22H29NO4/c1-3-11-22(21(24)26-4-2)12-8-13-23(17-22)20(18-9-6-5-7-10-18)19-16-25-14-15-27-19/h3,5-6,9,14-16,20H,1,4,7-8,10-13,17H2,2H3
InChIKeySZKRJGCJZOWVIE-UHFFFAOYSA-N
XLogP4.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-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-prop-2-enylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylate (CID 66726981) is ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylate is C=CCC1(C(=O)OCC)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-prop-2-enylpiperidine-3-carboxylate?
The InChIKey is SZKRJGCJZOWVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-3-11-22(21(24)26-4-2)12-8-13-23(17-22)20(18-9-6-5-7-10-18)19-16-25-14-15-27-19/h3,5-6,9,14-16,20H,1,4,7-8,10-13,17H2,2H3.
What are the key properties of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylate?
ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.21, 7 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-prop-2-enylpiperidine-3-carboxylate is sourced from PubChem (CID 66726981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).