2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid

C13H17NO4 — CID 86290105

IUPAC2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid
SMILESCOCCN(C(=O)C(=O)O)c1c(C)cccc1C
InChIInChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyMHGMSAFPNAKIRZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.37
Rot. Bonds4

About 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid

2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid (PubChem CID 86290105) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid
PubChem CID86290105
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid
SMILESCOCCN(C(=O)C(=O)O)c1c(C)cccc1C
InChIInChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyMHGMSAFPNAKIRZ-UHFFFAOYSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid (CID 86290105) is 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid is COCCN(C(=O)C(=O)O)c1c(C)cccc1C.
What is the InChIKey of 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid?
The InChIKey is MHGMSAFPNAKIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid?
2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 86290105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).