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

C21H29NO3 — CID 66726850

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-prop-2-enylpiperidine
SMILESC=CCC1(COC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H29NO3/c1-3-10-21(17-23-2)11-7-12-22(16-21)20(18-8-5-4-6-9-18)19-15-24-13-14-25-19/h3-5,8,13-15,20H,1,6-7,9-12,16-17H2,2H3
InChIKeyXTRHCVRGIOYJLU-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.30
Rot. Bonds7

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

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-prop-2-enylpiperidine (PubChem CID 66726850) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-prop-2-enylpiperidine.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-prop-2-enylpiperidine
PubChem CID66726850
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-prop-2-enylpiperidine
SMILESC=CCC1(COC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H29NO3/c1-3-10-21(17-23-2)11-7-12-22(16-21)20(18-8-5-4-6-9-18)19-15-24-13-14-25-19/h3-5,8,13-15,20H,1,6-7,9-12,16-17H2,2H3
InChIKeyXTRHCVRGIOYJLU-UHFFFAOYSA-N
XLogP4.30
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.30
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-(methoxymethyl)-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-(methoxymethyl)-3-prop-2-enylpiperidine?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-prop-2-enylpiperidine (CID 66726850) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-prop-2-enylpiperidine.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-prop-2-enylpiperidine?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-prop-2-enylpiperidine is C=CCC1(COC)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-(methoxymethyl)-3-prop-2-enylpiperidine?
The InChIKey is XTRHCVRGIOYJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-10-21(17-23-2)11-7-12-22(16-21)20(18-8-5-4-6-9-18)19-15-24-13-14-25-19/h3-5,8,13-15,20H,1,6-7,9-12,16-17H2,2H3.
What are the key properties of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-prop-2-enylpiperidine?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-prop-2-enylpiperidine has a molecular weight of 343.47 g/mol, XLogP of 4.30, 7 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-(methoxymethyl)-3-prop-2-enylpiperidine is sourced from PubChem (CID 66726850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).