2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid

C13H14N2O3 — CID 82295165

IUPAC2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(NCc2nc(C(=O)O)co2)c(C)c1
InChIInChI=1S/C13H14N2O3/c1-8-3-4-10(9(2)5-8)14-6-12-15-11(7-18-12)13(16)17/h3-5,7,14H,6H2,1-2H3,(H,16,17)
InChIKeyYTLRUSJRAGRYII-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.60
Rot. Bonds4

About 2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid

2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 82295165) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID82295165
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(NCc2nc(C(=O)O)co2)c(C)c1
InChIInChI=1S/C13H14N2O3/c1-8-3-4-10(9(2)5-8)14-6-12-15-11(7-18-12)13(16)17/h3-5,7,14H,6H2,1-2H3,(H,16,17)
InChIKeyYTLRUSJRAGRYII-UHFFFAOYSA-N
XLogP2.60
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid
CID 82291528
2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894317
1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1133973
2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829519
2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 24712390
2-(2,2-difluoropropyl)-1,3-oxazole-4-carboxylic acid
CID 130727392
2-[[(2,4-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378977
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3-oxazole-4-carboxylic acid
CID 106373101
methyl 2-(2,4-dimethylanilino)acetate
CID 28564487
2-[(2,4-dimethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696476
2,4-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 79267404
4-(2,4-dimethylanilino)pyridine-2-carboxylic acid
CID 43326120

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid (CID 82295165) is 2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid is Cc1ccc(NCc2nc(C(=O)O)co2)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is YTLRUSJRAGRYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-3-4-10(9(2)5-8)14-6-12-15-11(7-18-12)13(16)17/h3-5,7,14H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid?
2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 82295165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).