Oxybuprocaine

C₁₇H₂₈N₂O₃ — CID 4633

About Oxybuprocaine

Oxybuprocaine (PubChem CID 4633) has the molecular formula C₁₇H₂₈N₂O₃ and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate.

Molecular Properties

• Compound Name: Oxybuprocaine
• PubChem CID: 4633
• Molecular Formula: C₁₇H₂₈N₂O₃
• Molecular Weight: 308.42 g/mol
• Exact Mass: 308.21
• IUPAC Name: 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate
• SMILES: CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
• InChI: InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
• InChIKey: CMHHMUWAYWTMGS-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.42
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Oxybuprocaine?

The IUPAC name of Oxybuprocaine (CID 4633) is 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate.

What is the SMILES notation for Oxybuprocaine?

The canonical SMILES for Oxybuprocaine is CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.

What is the InChIKey of Oxybuprocaine?

The InChIKey is CMHHMUWAYWTMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3.

What are the key properties of Oxybuprocaine?

Oxybuprocaine has a molecular weight of 308.42 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Oxybuprocaine is sourced from PubChem (CID 4633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4633 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3016 — approved-drug record (CC BY-SA 4.0)

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