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

C21H29NO4 — CID 123389083

IUPACmethyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)C(CC2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C21H29NO4/c1-22(18-10-8-17(9-11-18)21(23)24-2)19(20-15-25-12-13-26-20)14-16-6-4-3-5-7-16/h3-4,6,12-13,15,17-19H,5,7-11,14H2,1-2H3
InChIKeyIQMYAGRIAUSFRG-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.04
Rot. Bonds6

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

methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate (PubChem CID 123389083) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate
PubChem CID123389083
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namemethyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)C(CC2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C21H29NO4/c1-22(18-10-8-17(9-11-18)21(23)24-2)19(20-15-25-12-13-26-20)14-16-6-4-3-5-7-16/h3-4,6,12-13,15,17-19H,5,7-11,14H2,1-2H3
InChIKeyIQMYAGRIAUSFRG-UHFFFAOYSA-N
XLogP4.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate (CID 123389083) is methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(N(C)C(CC2=CC=CCC2)C2=COC=CO2)CC1.
What is the InChIKey of methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate?
The InChIKey is IQMYAGRIAUSFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-22(18-10-8-17(9-11-18)21(23)24-2)19(20-15-25-12-13-26-20)14-16-6-4-3-5-7-16/h3-4,6,12-13,15,17-19H,5,7-11,14H2,1-2H3.
What are the key properties of methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate?
methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 123389083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).