Metoprolol

C₁₅H₂₅NO₃ — CID 4171

About Metoprolol

Metoprolol (PubChem CID 4171) has the molecular formula C₁₅H₂₅NO₃ and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

• Compound Name: Metoprolol
• PubChem CID: 4171
• Molecular Formula: C₁₅H₂₅NO₃
• Molecular Weight: 267.37 g/mol
• Exact Mass: 267.18
• IUPAC Name: 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
• SMILES: COCCc1ccc(OCC(O)CNC(C)C)cc1
• InChI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
• InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.37
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Metoprolol?

The IUPAC name of Metoprolol (CID 4171) is 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.

What is the SMILES notation for Metoprolol?

The canonical SMILES for Metoprolol is COCCc1ccc(OCC(O)CNC(C)C)cc1.

What is the InChIKey of Metoprolol?

The InChIKey is IUBSYMUCCVWXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3.

What are the key properties of Metoprolol?

Metoprolol has a molecular weight of 267.37 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Metoprolol is sourced from PubChem (CID 4171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4171 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1786 — approved-drug record (CC BY-SA 4.0)

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