4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid

C13H17NO4 — CID 54868313

IUPAC4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid
SMILESCOc1c(C)ccc(NC(=O)CCC(=O)O)c1C
InChIInChI=1S/C13H17NO4/c1-8-4-5-10(9(2)13(8)18-3)14-11(15)6-7-12(16)17/h4-5H,6-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYKWRVSMICSNSLU-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.12
Rot. Bonds5

About 4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid

4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid (PubChem CID 54868313) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid
PubChem CID54868313
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid
SMILESCOc1c(C)ccc(NC(=O)CCC(=O)O)c1C
InChIInChI=1S/C13H17NO4/c1-8-4-5-10(9(2)13(8)18-3)14-11(15)6-7-12(16)17/h4-5H,6-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYKWRVSMICSNSLU-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-N-(3-methoxy-2,4-dimethylphenyl)pentanamide
CID 79203586
N-(3-methoxy-2,4-dimethylphenyl)-4-(methylamino)butanamide
CID 60842237
4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid
CID 54868294
N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119728792
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
CID 115163822
N-(3-methoxy-2,4-dimethylphenyl)prop-2-enamide
CID 43696159
2,2,2-trifluoro-N-(3-methoxy-2,4-dimethylphenyl)acetamide
CID 62726523
4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497339
(2S)-2-amino-N-(3-methoxy-2,4-dimethylphenyl)propanamide
CID 61147125
N-(3-methoxy-2,4-dimethylphenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102611343
N-(4-methoxy-2,3,5-trimethylphenyl)-3-(methylamino)propanamide
CID 96676162
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid (CID 54868313) is 4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid is COc1c(C)ccc(NC(=O)CCC(=O)O)c1C.
What is the InChIKey of 4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is YKWRVSMICSNSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-4-5-10(9(2)13(8)18-3)14-11(15)6-7-12(16)17/h4-5H,6-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid?
4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 54868313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).