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

C19H25NO4 — CID 66747347

IUPACmethyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(C2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C19H25NO4/c1-22-19(21)15-7-9-16(10-8-15)20-18(14-5-3-2-4-6-14)17-13-23-11-12-24-17/h2-3,5,11-13,15-16,18,20H,4,6-10H2,1H3
InChIKeyHCGASYCUSHYYLL-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.31
Rot. Bonds5

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

methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate (PubChem CID 66747347) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate
PubChem CID66747347
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(C2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C19H25NO4/c1-22-19(21)15-7-9-16(10-8-15)20-18(14-5-3-2-4-6-14)17-13-23-11-12-24-17/h2-3,5,11-13,15-16,18,20H,4,6-10H2,1H3
InChIKeyHCGASYCUSHYYLL-UHFFFAOYSA-N
XLogP3.31
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate (CID 66747347) is methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(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]amino]cyclohexane-1-carboxylate?
The InChIKey is HCGASYCUSHYYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-22-19(21)15-7-9-16(10-8-15)20-18(14-5-3-2-4-6-14)17-13-23-11-12-24-17/h2-3,5,11-13,15-16,18,20H,4,6-10H2,1H3.
What are the key properties of methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 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]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 66747347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).