4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid

C14H19NO3 — CID 65297764

IUPAC4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCCc1ccccc1NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-4-10-7-5-6-8-11(10)15-12(16)9-14(2,3)13(17)18/h5-8H,4,9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZRXXRIZWXGDJGF-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.69
Rot. Bonds5

About 4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid

4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65297764) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65297764
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCCc1ccccc1NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-4-10-7-5-6-8-11(10)15-12(16)9-14(2,3)13(17)18/h5-8H,4,9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZRXXRIZWXGDJGF-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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N,N'-bis(2-ethylphenyl)-2,2-dimethylpropanediamide
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3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid
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4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302439
4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133553
N-(2-ethylphenyl)-2-methyl-2-phenylpropanamide
CID 8839434
N'-(2,6-diethylphenyl)-N-(2-ethylphenyl)propanediamide
CID 108953932
2-[(2-ethylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 61189710
2-(benzylamino)-N-(2-ethylphenyl)acetamide
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CID 108945270

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid (CID 65297764) is 4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid is CCc1ccccc1NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZRXXRIZWXGDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-10-7-5-6-8-11(10)15-12(16)9-14(2,3)13(17)18/h5-8H,4,9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid?
4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65297764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).