Bumadizone

C₁₉H₂₂N₂O₃ — CID 19161

About Bumadizone

Bumadizone (PubChem CID 19161) has the molecular formula C₁₉H₂₂N₂O₃ and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[anilino(phenyl)carbamoyl]hexanoic acid.

Molecular Properties

• Compound Name: Bumadizone
• PubChem CID: 19161
• Molecular Formula: C₁₉H₂₂N₂O₃
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.16
• IUPAC Name: 2-[anilino(phenyl)carbamoyl]hexanoic acid
• SMILES: CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)
• InChIKey: FLWFHHFTIRLFPV-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.40
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bumadizone?

The IUPAC name of Bumadizone (CID 19161) is 2-[anilino(phenyl)carbamoyl]hexanoic acid.

What is the SMILES notation for Bumadizone?

The canonical SMILES for Bumadizone is CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1.

What is the InChIKey of Bumadizone?

The InChIKey is FLWFHHFTIRLFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24).

What are the key properties of Bumadizone?

Bumadizone has a molecular weight of 326.40 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Bumadizone is sourced from PubChem (CID 19161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19161 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 426 — approved-drug record (CC BY-SA 4.0)

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