2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid

C19H19NO4 — CID 504882

IUPAC2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO4/c21-17(19(23)24)14-18(22)20(16-11-5-2-6-12-16)13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12H,7,10,13-14H2,(H,23,24)
InChIKeyAJPGRESCXYCNCZ-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.70
Rot. Bonds8

About 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid

2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid (PubChem CID 504882) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid
PubChem CID504882
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO4/c21-17(19(23)24)14-18(22)20(16-11-5-2-6-12-16)13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12H,7,10,13-14H2,(H,23,24)
InChIKeyAJPGRESCXYCNCZ-UHFFFAOYSA-N
XLogP2.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3054587
11,12-Didehydro-gamma-oxodibenz[b,f]azocine-5(6H)-butanoic acid
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4-(dibenzo[b,f]azocin-5(6H)-yl)-4-oxobutanoic acid
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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-phenethylanilino)butanoic acid
CID 504884
2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid
CID 504886
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CID 504907

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid (CID 504882) is 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid is O=C(O)C(=O)CC(=O)N(CCCc1ccccc1)c1ccccc1.
What is the InChIKey of 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid?
The InChIKey is AJPGRESCXYCNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-17(19(23)24)14-18(22)20(16-11-5-2-6-12-16)13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12H,7,10,13-14H2,(H,23,24).
What are the key properties of 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid?
2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid has a molecular weight of 325.36 g/mol, XLogP of 2.70, 8 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-(3-phenylpropyl)anilino]butanoic acid is sourced from PubChem (CID 504882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).