methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate

C13H17NO4 — CID 115142263

IUPACmethyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)c1cc(C)c(OC)cc1C
InChIInChI=1S/C13H17NO4/c1-8-7-11(17-4)9(2)6-10(8)14(3)12(15)13(16)18-5/h6-7H,1-5H3
InChIKeyIUXSGZBDSJKBRR-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.45
Rot. Bonds2

About methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate

methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate (PubChem CID 115142263) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate
PubChem CID115142263
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)c1cc(C)c(OC)cc1C
InChIInChI=1S/C13H17NO4/c1-8-7-11(17-4)9(2)6-10(8)14(3)12(15)13(16)18-5/h6-7H,1-5H3
InChIKeyIUXSGZBDSJKBRR-UHFFFAOYSA-N
XLogP1.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(4-methoxy-2,5-dimethylphenyl)-N-methylacetamide
CID 115190174
N-(4,5-dimethoxy-2-methylphenyl)-N-methylacetamide
CID 115191032
3-amino-N-(4-methoxy-2,5-dimethylphenyl)-N,2,2-trimethylpropanamide
CID 115154573
(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid
CID 115169847
N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide
CID 115193445
N-(2-methoxy-4,5-dimethylphenyl)-N-methylacetamide
CID 115190996
methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
CID 115142233
2-cyano-N-(4-methoxy-2,5-dimethylphenyl)-N-methylbutanamide
CID 115188213
methyl N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-methylcarbamate
CID 115190466
N-(2,5-dimethoxy-4-methylphenyl)-N-methyl-2-oxoacetamide
CID 115166080
5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one
CID 115236337
2-(4-methoxy-N,2,5-trimethylanilino)ethanol
CID 115216098

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate (CID 115142263) is methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate is COC(=O)C(=O)N(C)c1cc(C)c(OC)cc1C.
What is the InChIKey of methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate?
The InChIKey is IUXSGZBDSJKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-7-11(17-4)9(2)6-10(8)14(3)12(15)13(16)18-5/h6-7H,1-5H3.
What are the key properties of methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate?
methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate has a molecular weight of 251.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate is sourced from PubChem (CID 115142263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).