Roxatidine acetate

C₁₉H₂₈N₂O₄ — CID 5105

About Roxatidine acetate

Roxatidine acetate (PubChem CID 5105) has the molecular formula C₁₉H₂₈N₂O₄ and a molecular weight of 348.44 g/mol. Its IUPAC name is [2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate.

Molecular Properties

• Compound Name: Roxatidine acetate
• PubChem CID: 5105
• Molecular Formula: C₁₉H₂₈N₂O₄
• Molecular Weight: 348.44 g/mol
• Exact Mass: 348.20
• IUPAC Name: [2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
• SMILES: CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
• InChI: InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
• InChIKey: SMTZFNFIKUPEJC-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.44
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Roxatidine acetate?

The IUPAC name of Roxatidine acetate (CID 5105) is [2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate.

What is the SMILES notation for Roxatidine acetate?

The canonical SMILES for Roxatidine acetate is CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.

What is the InChIKey of Roxatidine acetate?

The InChIKey is SMTZFNFIKUPEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23).

What are the key properties of Roxatidine acetate?

Roxatidine acetate has a molecular weight of 348.44 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Roxatidine acetate is sourced from PubChem (CID 5105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5105 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2408 — approved-drug record (CC BY-SA 4.0)

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