2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate

C15H21NO4 — CID 17339093

IUPAC2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C15H21NO4/c1-11-5-4-6-13(12(11)2)16-14(17)7-8-15(18)20-10-9-19-3/h4-6H,7-10H2,1-3H3,(H,16,17)
InChIKeyWMDPPSKEWDRKMN-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.21
Rot. Bonds7

About 2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate

2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate (PubChem CID 17339093) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate
PubChem CID17339093
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C15H21NO4/c1-11-5-4-6-13(12(11)2)16-14(17)7-8-15(18)20-10-9-19-3/h4-6H,7-10H2,1-3H3,(H,16,17)
InChIKeyWMDPPSKEWDRKMN-UHFFFAOYSA-N
XLogP2.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-(2,3-dimethylphenyl)-4-(2-methoxyethoxy)butanamide
CID 47069804
2-methoxyethyl 4-(2,5-dimethylanilino)-4-oxobutanoate
CID 17339054
methyl 3-(2,3-dimethylanilino)-3-oxopropanoate
CID 14278404
N-(2,3-dimethylphenyl)-4-oxopentanamide
CID 60636238
2-methoxyethyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 17339136
2-methoxyethyl 4-[2-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17339119
2-methoxyethyl 4-(4-methylanilino)-4-oxobutanoate
CID 17339062
3-(4-aminophenyl)-N-(2,3-dimethylphenyl)propanamide
CID 28713065
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655
ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate
CID 61362191
N-(2,3-dimethylphenyl)-3-(2-methoxyanilino)propanamide
CID 8893151

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate (CID 17339093) is 2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate is COCCOC(=O)CCC(=O)Nc1cccc(C)c1C.
What is the InChIKey of 2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate?
The InChIKey is WMDPPSKEWDRKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-5-4-6-13(12(11)2)16-14(17)7-8-15(18)20-10-9-19-3/h4-6H,7-10H2,1-3H3,(H,16,17).
What are the key properties of 2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate?
2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate has a molecular weight of 279.34 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate is sourced from PubChem (CID 17339093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).