methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate

C15H21NO4 — CID 21293118

IUPACmethyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate
SMILESCOC(=O)C(C)CON(C(C)=O)c1c(C)cccc1C
InChIInChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(4)17)20-9-12(3)15(18)19-5/h6-8,12H,9H2,1-5H3
InChIKeyXWEGBAFVGDWACN-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.40
Rot. Bonds5

About methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate

methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate (PubChem CID 21293118) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate
PubChem CID21293118
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate
SMILESCOC(=O)C(C)CON(C(C)=O)c1c(C)cccc1C
InChIInChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(4)17)20-9-12(3)15(18)19-5/h6-8,12H,9H2,1-5H3
InChIKeyXWEGBAFVGDWACN-UHFFFAOYSA-N
XLogP2.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-(2-methylphenoxy)propanoate
CID 43537668
methyl 3-(2,6-dimethylanilino)-2-methylpropanoate
CID 82316678
methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate
CID 107108107
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
2-amino-N-(2,6-dimethylphenyl)-N-methylpropanamide
CID 10081730
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 11831821
methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
CID 21434150
methyl 3-(2,3-dimethylanilino)-2-methylpropanoate
CID 43538570
methyl 2-acetamido-3-(2,6-dimethylphenoxy)propanoate
CID 65441985
methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate
CID 143030431

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate?
The IUPAC name of methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate (CID 21293118) is methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate is COC(=O)C(C)CON(C(C)=O)c1c(C)cccc1C.
What is the InChIKey of methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate?
The InChIKey is XWEGBAFVGDWACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(4)17)20-9-12(3)15(18)19-5/h6-8,12H,9H2,1-5H3.
What are the key properties of methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate?
methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate has a molecular weight of 279.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate is sourced from PubChem (CID 21293118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).