4-(2,5-diethoxyanilino)-4-oxobutanoic acid

C14H19NO5 — CID 1133656

IUPAC4-(2,5-diethoxyanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(OCC)c(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-3-19-10-5-6-12(20-4-2)11(9-10)15-13(16)7-8-14(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUFGRGDATRBYMIM-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.29
Rot. Bonds8

About 4-(2,5-diethoxyanilino)-4-oxobutanoic acid

4-(2,5-diethoxyanilino)-4-oxobutanoic acid (PubChem CID 1133656) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(2,5-diethoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,5-diethoxyanilino)-4-oxobutanoic acid
PubChem CID1133656
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-(2,5-diethoxyanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(OCC)c(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-3-19-10-5-6-12(20-4-2)11(9-10)15-13(16)7-8-14(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUFGRGDATRBYMIM-UHFFFAOYSA-N
XLogP2.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(2,5-diethoxyphenyl)-3-(2-ethoxyphenyl)propanamide
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N-(2,5-diethoxyphenyl)-2-methylsulfanylacetamide
CID 33312505
4-(2,5-diethoxyanilino)butanoic acid
CID 18071438
3-cyclohexyl-N-(2,5-diethoxyphenyl)propanamide
CID 43835604
3-amino-N-(2-ethoxy-5-methoxyphenyl)propanamide
CID 119318009
N-(2,5-diethoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 60703669
N-(2,5-diethoxyphenyl)-3-(2,5-dimethylphenoxy)propanamide
CID 31526543
N-(2,5-diethoxyphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 4101955
2-chloro-N-[(2,5-diethoxyphenyl)carbamoyl]acetamide
CID 43328839

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diethoxyanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2,5-diethoxyanilino)-4-oxobutanoic acid (CID 1133656) is 4-(2,5-diethoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,5-diethoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,5-diethoxyanilino)-4-oxobutanoic acid is CCOc1ccc(OCC)c(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-(2,5-diethoxyanilino)-4-oxobutanoic acid?
The InChIKey is UFGRGDATRBYMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-19-10-5-6-12(20-4-2)11(9-10)15-13(16)7-8-14(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2,5-diethoxyanilino)-4-oxobutanoic acid?
4-(2,5-diethoxyanilino)-4-oxobutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diethoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 1133656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).