methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate

C20H27NO4 — CID 66747216

IUPACmethyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)C(C2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C20H27NO4/c1-21(17-10-8-16(9-11-17)20(22)23-2)19(15-6-4-3-5-7-15)18-14-24-12-13-25-18/h3-4,6,12-14,16-17,19H,5,7-11H2,1-2H3
InChIKeyQGVNFEUJOGYFFZ-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.65
Rot. Bonds5

About methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate

methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate (PubChem CID 66747216) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate
PubChem CID66747216
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namemethyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)C(C2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C20H27NO4/c1-21(17-10-8-16(9-11-17)20(22)23-2)19(15-6-4-3-5-7-15)18-14-24-12-13-25-18/h3-4,6,12-14,16-17,19H,5,7-11H2,1-2H3
InChIKeyQGVNFEUJOGYFFZ-UHFFFAOYSA-N
XLogP3.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate (CID 66747216) is methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(N(C)C(C2=CC=CCC2)C2=COC=CO2)CC1.
What is the InChIKey of methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate?
The InChIKey is QGVNFEUJOGYFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-21(17-10-8-16(9-11-17)20(22)23-2)19(15-6-4-3-5-7-15)18-14-24-12-13-25-18/h3-4,6,12-14,16-17,19H,5,7-11H2,1-2H3.
What are the key properties of methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate?
methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 66747216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).