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

C22H31NO3 — CID 66726895

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethyl-3-(prop-2-enoxymethyl)piperidine
SMILESC=CCOCC1(CC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C22H31NO3/c1-3-13-25-18-22(4-2)11-8-12-23(17-22)21(19-9-6-5-7-10-19)20-16-24-14-15-26-20/h3,5-6,9,14-16,21H,1,4,7-8,10-13,17-18H2,2H3
InChIKeyYYWOGMQKNHODQZ-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-ethyl-3-(prop-2-enoxymethyl)piperidine

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethyl-3-(prop-2-enoxymethyl)piperidine (PubChem CID 66726895) 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-ethyl-3-(prop-2-enoxymethyl)piperidine.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethyl-3-(prop-2-enoxymethyl)piperidine
PubChem CID66726895
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-ethyl-3-(prop-2-enoxymethyl)piperidine
SMILESC=CCOCC1(CC)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C22H31NO3/c1-3-13-25-18-22(4-2)11-8-12-23(17-22)21(19-9-6-5-7-10-19)20-16-24-14-15-26-20/h3,5-6,9,14-16,21H,1,4,7-8,10-13,17-18H2,2H3
InChIKeyYYWOGMQKNHODQZ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethyl-3-(prop-2-enoxymethyl)piperidine?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethyl-3-(prop-2-enoxymethyl)piperidine (CID 66726895) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethyl-3-(prop-2-enoxymethyl)piperidine.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethyl-3-(prop-2-enoxymethyl)piperidine?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethyl-3-(prop-2-enoxymethyl)piperidine is C=CCOCC1(CC)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-ethyl-3-(prop-2-enoxymethyl)piperidine?
The InChIKey is YYWOGMQKNHODQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-13-25-18-22(4-2)11-8-12-23(17-22)21(19-9-6-5-7-10-19)20-16-24-14-15-26-20/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-ethyl-3-(prop-2-enoxymethyl)piperidine?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethyl-3-(prop-2-enoxymethyl)piperidine 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-ethyl-3-(prop-2-enoxymethyl)piperidine is sourced from PubChem (CID 66726895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).