Butoxycaine

C₁₇H₂₇NO₃ — CID 16882

About Butoxycaine

Butoxycaine (PubChem CID 16882) has the molecular formula C₁₇H₂₇NO₃ and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-butoxybenzoate.

Molecular Properties

• Compound Name: Butoxycaine
• PubChem CID: 16882
• Molecular Formula: C₁₇H₂₇NO₃
• Molecular Weight: 293.41 g/mol
• Exact Mass: 293.20
• IUPAC Name: 2-(diethylamino)ethyl 4-butoxybenzoate
• SMILES: CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1
• InChI: InChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3
• InChIKey: QNIUOGIMJWORNZ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.41
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butoxycaine?

The IUPAC name of Butoxycaine (CID 16882) is 2-(diethylamino)ethyl 4-butoxybenzoate.

What is the SMILES notation for Butoxycaine?

The canonical SMILES for Butoxycaine is CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1.

What is the InChIKey of Butoxycaine?

The InChIKey is QNIUOGIMJWORNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3.

What are the key properties of Butoxycaine?

Butoxycaine has a molecular weight of 293.41 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Butoxycaine is sourced from PubChem (CID 16882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16882 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3055 — approved-drug record (CC BY-SA 4.0)

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