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

C15H21NO4 — CID 103497339

IUPAC4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1c(C)ccc(NC(=O)C(C)C(C)C(=O)O)c1C
InChIInChI=1S/C15H21NO4/c1-8-6-7-12(11(4)13(8)20-5)16-14(17)9(2)10(3)15(18)19/h6-7,9-10H,1-5H3,(H,16,17)(H,18,19)
InChIKeyJTEQFUQGADNVTM-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.61
Rot. Bonds5

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

4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497339) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497339
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1c(C)ccc(NC(=O)C(C)C(C)C(=O)O)c1C
InChIInChI=1S/C15H21NO4/c1-8-6-7-12(11(4)13(8)20-5)16-14(17)9(2)10(3)15(18)19/h6-7,9-10H,1-5H3,(H,16,17)(H,18,19)
InChIKeyJTEQFUQGADNVTM-UHFFFAOYSA-N
XLogP2.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(3-methoxy-2,4-dimethylphenyl)propanamide
CID 61147125
(2R)-2-amino-N-(3-methoxy-2,4-dimethylphenyl)-3-methylbutanamide
CID 79011717
4-(4-methoxy-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498313
4-hydroxy-N-(3-methoxy-2,4-dimethylphenyl)pentanamide
CID 79203586
4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid
CID 54868313
N-(3-methoxy-2,4-dimethylphenyl)prop-2-enamide
CID 43696159
2,2,2-trifluoro-N-(3-methoxy-2,4-dimethylphenyl)acetamide
CID 62726523
2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
CID 158872294
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498147
4-amino-N-(3-methoxy-2,4-dimethylphenyl)benzamide
CID 43697374
4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497085

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103497339) is 4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid is COc1c(C)ccc(NC(=O)C(C)C(C)C(=O)O)c1C.
What is the InChIKey of 4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is JTEQFUQGADNVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-8-6-7-12(11(4)13(8)20-5)16-14(17)9(2)10(3)15(18)19/h6-7,9-10H,1-5H3,(H,16,17)(H,18,19).
What are the key properties of 4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(3-methoxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.61, 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)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).