2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid

C20H21NO4 — CID 504886

IUPAC2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO4/c22-18(20(24)25)15-19(23)21(17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H,24,25)
InChIKeyDJPIVNIIJZKZMW-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.09
Rot. Bonds9

About 2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid

2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid (PubChem CID 504886) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid
PubChem CID504886
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO4/c22-18(20(24)25)15-19(23)21(17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H,24,25)
InChIKeyDJPIVNIIJZKZMW-UHFFFAOYSA-N
XLogP3.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Carboxyfentanyl
CID 23635044
1-(4-Butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2793698
Nygerone A
CID 25209072
Butanoic acid, 4-((3-(acetyl(2,6-dimethylphenyl)amino)-1-oxopropyl)(2,6-diethylphenyl)amino)-
CID 3054586
Butanoic acid, 4-((3-(acetyl(2,6-dimethylphenyl)amino)-1-oxopropyl)(2-ethyl-6-methylphenyl)amino)-
CID 3054587
11,12-Didehydro-gamma-oxodibenz[b,f]azocine-5(6H)-butanoic acid
CID 91757805
4-(dibenzo[b,f]azocin-5(6H)-yl)-4-oxobutanoic acid
CID 102366591
3-Fluoro-N-naphthalen-2-ylmethyl-2-oxo-N-phenyl-succinamic acid
CID 504947
5-oxo-1-(4-propylphenyl)pyrrolidine-3-carboxylic Acid
CID 10332206
2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid
CID 504882
2,4-dioxo-4-(N-phenethylanilino)butanoic acid
CID 504884
N-(4-Benzyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504907

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid (CID 504886) is 2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid is O=C(O)C(=O)CC(=O)N(CCCCc1ccccc1)c1ccccc1.
What is the InChIKey of 2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid?
The InChIKey is DJPIVNIIJZKZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-18(20(24)25)15-19(23)21(17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H,24,25).
What are the key properties of 2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid?
2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid is sourced from PubChem (CID 504886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).