1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine

C21H31NO4 — CID 90929402

IUPAC1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine
SMILESCOCOCC1(C)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H31NO4/c1-21(16-25-17-23-2)9-6-10-22(15-21)19(20-14-24-11-12-26-20)13-18-7-4-3-5-8-18/h3-4,7,11-12,14,19H,5-6,8-10,13,15-17H2,1-2H3
InChIKeyIRHQGGQAZLXGIF-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.10
Rot. Bonds8

About 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine

1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine (PubChem CID 90929402) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine.

Molecular Properties

Compound Name1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine
PubChem CID90929402
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine
SMILESCOCOCC1(C)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H31NO4/c1-21(16-25-17-23-2)9-6-10-22(15-21)19(20-14-24-11-12-26-20)13-18-7-4-3-5-8-18/h3-4,7,11-12,14,19H,5-6,8-10,13,15-17H2,1-2H3
InChIKeyIRHQGGQAZLXGIF-UHFFFAOYSA-N
XLogP4.10
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine?
The IUPAC name of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine (CID 90929402) is 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine.
What is the SMILES notation for 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine?
The canonical SMILES for 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine is COCOCC1(C)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine?
The InChIKey is IRHQGGQAZLXGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-21(16-25-17-23-2)9-6-10-22(15-21)19(20-14-24-11-12-26-20)13-18-7-4-3-5-8-18/h3-4,7,11-12,14,19H,5-6,8-10,13,15-17H2,1-2H3.
What are the key properties of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine?
1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine has a molecular weight of 361.48 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethoxymethyl)-3-methylpiperidine is sourced from PubChem (CID 90929402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).