2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid

C14H17NO5 — CID 63112038

IUPAC2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(NC(=O)C2COCCO2)c(C(=O)O)c1
InChIInChI=1S/C14H17NO5/c1-8-5-9(2)12(10(6-8)14(17)18)15-13(16)11-7-19-3-4-20-11/h5-6,11H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHVFQNNKAQWPIEN-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.36
Rot. Bonds3

About 2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid

2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid (PubChem CID 63112038) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid
PubChem CID63112038
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(NC(=O)C2COCCO2)c(C(=O)O)c1
InChIInChI=1S/C14H17NO5/c1-8-5-9(2)12(10(6-8)14(17)18)15-13(16)11-7-19-3-4-20-11/h5-6,11H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHVFQNNKAQWPIEN-UHFFFAOYSA-N
XLogP1.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid
CID 63112148
N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 116813578
3,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]benzoic acid
CID 66475891
2-(1,4-dioxane-2-carbonylamino)benzoic acid
CID 43353060
2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid
CID 43359644
3,5-dimethyl-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
CID 65156897
N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 55110602
2-[(2,2-dimethylcyclopentanecarbonyl)amino]-3,5-dimethylbenzoic acid
CID 107175446
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
N-(3-methyl-4-sulfamoylphenyl)-1,4-dioxane-2-carboxamide
CID 62805272
3,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 63112090

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid (CID 63112038) is 2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid is Cc1cc(C)c(NC(=O)C2COCCO2)c(C(=O)O)c1.
What is the InChIKey of 2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid?
The InChIKey is HVFQNNKAQWPIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8-5-9(2)12(10(6-8)14(17)18)15-13(16)11-7-19-3-4-20-11/h5-6,11H,3-4,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid?
2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 63112038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).