1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine

C21H31NO3 — CID 66727027

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine
SMILESCOC(C)(C)C1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H31NO3/c1-20(2,23-4)21(3)11-8-12-22(16-21)19(17-9-6-5-7-10-17)18-15-24-13-14-25-18/h5-6,9,13-15,19H,7-8,10-12,16H2,1-4H3
InChIKeyZZBPPUGMSYSCSO-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.52
Rot. Bonds5

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

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine (PubChem CID 66727027) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine
PubChem CID66727027
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine
SMILESCOC(C)(C)C1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H31NO3/c1-20(2,23-4)21(3)11-8-12-22(16-21)19(17-9-6-5-7-10-17)18-15-24-13-14-25-18/h5-6,9,13-15,19H,7-8,10-12,16H2,1-4H3
InChIKeyZZBPPUGMSYSCSO-UHFFFAOYSA-N
XLogP4.52
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(2-methoxypropan-2-yl)-3-methylpiperidine?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine (CID 66727027) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine is COC(C)(C)C1(C)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-(2-methoxypropan-2-yl)-3-methylpiperidine?
The InChIKey is ZZBPPUGMSYSCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-20(2,23-4)21(3)11-8-12-22(16-21)19(17-9-6-5-7-10-17)18-15-24-13-14-25-18/h5-6,9,13-15,19H,7-8,10-12,16H2,1-4H3.
What are the key properties of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methoxypropan-2-yl)-3-methylpiperidine has a molecular weight of 345.48 g/mol, XLogP of 4.52, 5 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-(2-methoxypropan-2-yl)-3-methylpiperidine is sourced from PubChem (CID 66727027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).