Oxybutynin

C₂₂H₃₁NO₃ — CID 4634

About Oxybutynin

Oxybutynin (PubChem CID 4634) has the molecular formula C₂₂H₃₁NO₃ and a molecular weight of 357.49 g/mol. Its IUPAC name is 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: Oxybutynin
• PubChem CID: 4634
• Molecular Formula: C₂₂H₃₁NO₃
• Molecular Weight: 357.49 g/mol
• Exact Mass: 357.23
• IUPAC Name: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• SMILES: CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
• InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.49
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Oxybutynin?

The IUPAC name of Oxybutynin (CID 4634) is 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

What is the SMILES notation for Oxybutynin?

The canonical SMILES for Oxybutynin is CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.

What is the InChIKey of Oxybutynin?

The InChIKey is XIQVNETUBQGFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3.

What are the key properties of Oxybutynin?

Oxybutynin has a molecular weight of 357.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Oxybutynin is sourced from PubChem (CID 4634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4634 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2028 — approved-drug record (CC BY-SA 4.0)

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