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

C20H27NO4 — CID 123479300

IUPACmethyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(CC2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C20H27NO4/c1-23-20(22)16-7-9-17(10-8-16)21-18(19-14-24-11-12-25-19)13-15-5-3-2-4-6-15/h2-3,5,11-12,14,16-18,21H,4,6-10,13H2,1H3
InChIKeyLYXVZAXZUMQJIA-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.70
Rot. Bonds6

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

methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexane-1-carboxylate (PubChem CID 123479300) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexane-1-carboxylate
PubChem CID123479300
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namemethyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(CC2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C20H27NO4/c1-23-20(22)16-7-9-17(10-8-16)21-18(19-14-24-11-12-25-19)13-15-5-3-2-4-6-15/h2-3,5,11-12,14,16-18,21H,4,6-10,13H2,1H3
InChIKeyLYXVZAXZUMQJIA-UHFFFAOYSA-N
XLogP3.70
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]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]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexane-1-carboxylate (CID 123479300) is methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]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]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(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]amino]cyclohexane-1-carboxylate?
The InChIKey is LYXVZAXZUMQJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-23-20(22)16-7-9-17(10-8-16)21-18(19-14-24-11-12-25-19)13-15-5-3-2-4-6-15/h2-3,5,11-12,14,16-18,21H,4,6-10,13H2,1H3.
What are the key properties of methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexane-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 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]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 123479300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).