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

C22H31NO3 — CID 66727279

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine
SMILESC=CCC1(COCC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C22H31NO3/c1-3-11-22(18-24-4-2)12-8-13-23(17-22)21(19-9-6-5-7-10-19)20-16-25-14-15-26-20/h3,5-6,9,14-16,21H,1,4,7-8,10-13,17-18H2,2H3
InChIKeyQXJYMXYBTUTLTH-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.69
Rot. Bonds8

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

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine (PubChem CID 66727279) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine
PubChem CID66727279
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine
SMILESC=CCC1(COCC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C22H31NO3/c1-3-11-22(18-24-4-2)12-8-13-23(17-22)21(19-9-6-5-7-10-19)20-16-25-14-15-26-20/h3,5-6,9,14-16,21H,1,4,7-8,10-13,17-18H2,2H3
InChIKeyQXJYMXYBTUTLTH-UHFFFAOYSA-N
XLogP4.69
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine 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 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine (CID 66727279) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine is C=CCC1(COCC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine?
The InChIKey is QXJYMXYBTUTLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-11-22(18-24-4-2)12-8-13-23(17-22)21(19-9-6-5-7-10-19)20-16-25-14-15-26-20/h3,5-6,9,14-16,21H,1,4,7-8,10-13,17-18H2,2H3.
What are the key properties of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine has a molecular weight of 357.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(ethoxymethyl)-3-prop-2-enylpiperidine is sourced from PubChem (CID 66727279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).