Betaxolol

C₁₈H₂₉NO₃ — CID 2369

About Betaxolol

Betaxolol (PubChem CID 2369) has the molecular formula C₁₈H₂₉NO₃ and a molecular weight of 307.43 g/mol. Its IUPAC name is 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

• Compound Name: Betaxolol
• PubChem CID: 2369
• Molecular Formula: C₁₈H₂₉NO₃
• Molecular Weight: 307.43 g/mol
• Exact Mass: 307.21
• IUPAC Name: 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
• SMILES: CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
• InChI: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
• InChIKey: NWIUTZDMDHAVTP-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• 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	2.39
H-Bond Donors ≤ 5	2
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 Betaxolol?

The IUPAC name of Betaxolol (CID 2369) is 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

What is the SMILES notation for Betaxolol?

The canonical SMILES for Betaxolol is CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.

What is the InChIKey of Betaxolol?

The InChIKey is NWIUTZDMDHAVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3.

What are the key properties of Betaxolol?

Betaxolol has a molecular weight of 307.43 g/mol, XLogP of 2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Betaxolol is sourced from PubChem (CID 2369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2369 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 356 — approved-drug record (CC BY-SA 4.0)

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