Butamirate

C₁₈H₂₉NO₃ — CID 28892

About Butamirate

Butamirate (PubChem CID 28892) has the molecular formula C₁₈H₂₉NO₃ and a molecular weight of 307.43 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate.

Molecular Properties

• Compound Name: Butamirate
• PubChem CID: 28892
• Molecular Formula: C₁₈H₂₉NO₃
• Molecular Weight: 307.43 g/mol
• Exact Mass: 307.21
• IUPAC Name: 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate
• SMILES: CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1
• InChI: InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3
• InChIKey: DDVUMDPCZWBYRA-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.43
LogP ≤ 5	3.08
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 Butamirate?

The IUPAC name of Butamirate (CID 28892) is 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate.

What is the SMILES notation for Butamirate?

The canonical SMILES for Butamirate is CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.

What is the InChIKey of Butamirate?

The InChIKey is DDVUMDPCZWBYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3.

What are the key properties of Butamirate?

Butamirate has a molecular weight of 307.43 g/mol, XLogP of 3.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Butamirate is sourced from PubChem (CID 28892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 28892 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 442 — approved-drug record (CC BY-SA 4.0)

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