3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid

C15H19NO4 — CID 63112148

IUPAC3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid
SMILESCc1cc(C)c(NC(=O)C2CCCOC2)c(C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-9-6-10(2)13(12(7-9)15(18)19)16-14(17)11-4-3-5-20-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyUJOODFKJXMPXPD-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.37
Rot. Bonds3

About 3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid

3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid (PubChem CID 63112148) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid
PubChem CID63112148
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid
SMILESCc1cc(C)c(NC(=O)C2CCCOC2)c(C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-9-6-10(2)13(12(7-9)15(18)19)16-14(17)11-4-3-5-20-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyUJOODFKJXMPXPD-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(oxane-3-carbonylamino)benzoic acid
CID 62761030
2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid
CID 63112038
3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride
CID 63011502
N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide
CID 63010459
5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62760125
3,5-dimethyl-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
CID 65156897
N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
CID 106491147
2-[(2,2-dimethylcyclopentanecarbonyl)amino]-3,5-dimethylbenzoic acid
CID 107175446
3,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]benzoic acid
CID 66475891
N-(4-hydroxy-2,5-dimethylphenyl)oxane-3-carboxamide
CID 106834575
N-(3,5-dimethylphenyl)oxolane-3-carboxamide
CID 47443287
(3S)-N-(2,6-dipyrrolidin-1-ylphenyl)oxane-3-carboxamide
CID 129377300

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid?
The IUPAC name of 3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid (CID 63112148) is 3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid?
The canonical SMILES for 3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid is Cc1cc(C)c(NC(=O)C2CCCOC2)c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid?
The InChIKey is UJOODFKJXMPXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9-6-10(2)13(12(7-9)15(18)19)16-14(17)11-4-3-5-20-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid?
3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid is sourced from PubChem (CID 63112148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).