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

C18H23NO4 — CID 69376615

IUPAC4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(C2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C18H23NO4/c20-18(21)14-6-8-15(9-7-14)19-17(13-4-2-1-3-5-13)16-12-22-10-11-23-16/h1-2,4,10-12,14-15,17,19H,3,5-9H2,(H,20,21)
InChIKeyZGQTVOGNAXEXCZ-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.22
Rot. Bonds5

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

4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 69376615) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid
PubChem CID69376615
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(C2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C18H23NO4/c20-18(21)14-6-8-15(9-7-14)19-17(13-4-2-1-3-5-13)16-12-22-10-11-23-16/h1-2,4,10-12,14-15,17,19H,3,5-9H2,(H,20,21)
InChIKeyZGQTVOGNAXEXCZ-UHFFFAOYSA-N
XLogP3.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid (CID 69376615) is 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(C2=CC=CCC2)C2=COC=CO2)CC1.
What is the InChIKey of 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZGQTVOGNAXEXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-18(21)14-6-8-15(9-7-14)19-17(13-4-2-1-3-5-13)16-12-22-10-11-23-16/h1-2,4,10-12,14-15,17,19H,3,5-9H2,(H,20,21).
What are the key properties of 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid?
4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69376615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).