4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid

C21H25NO3 — CID 17424962

IUPAC4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCCc1cccc(CC)c1NC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-4-15-10-9-11-16(5-2)19(15)22-18(23)14-21(3,20(24)25)17-12-7-6-8-13-17/h6-13H,4-5,14H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyLIUDDXZXUFURRG-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.18
Rot. Bonds7

About 4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid

4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 17424962) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID17424962
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCCc1cccc(CC)c1NC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-4-15-10-9-11-16(5-2)19(15)22-18(23)14-21(3,20(24)25)17-12-7-6-8-13-17/h6-13H,4-5,14H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyLIUDDXZXUFURRG-UHFFFAOYSA-N
XLogP4.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001
4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 54868024
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 115358232
2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 167803661
(2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 40873100
2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid
CID 114911796
N-(2,6-diethylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 80723226
4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 56816667
3-[(2-ethylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701661
2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid
CID 114615278
N'-(2,6-diethylphenyl)-N-(2-ethylphenyl)propanediamide
CID 108953932
2-methyl-4-(3-morpholin-4-ylanilino)-4-oxo-2-phenylbutanoic acid
CID 56797524

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid (CID 17424962) is 4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid is CCc1cccc(CC)c1NC(=O)CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is LIUDDXZXUFURRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-4-15-10-9-11-16(5-2)19(15)22-18(23)14-21(3,20(24)25)17-12-7-6-8-13-17/h6-13H,4-5,14H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 339.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 17424962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).