1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine

C₁₉H₂₇N₃O₃S — CID 111654238

About 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine (PubChem CID 111654238) has the molecular formula C₁₉H₂₇N₃O₃S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
• PubChem CID: 111654238
• Molecular Formula: C₁₉H₂₇N₃O₃S
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.18
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1ccsc1)NCCOc1ccc(OC)cc1
• InChI: InChI=1S/C19H27N3O3S/c1-4-20-18(22-14-19(2,23)15-9-12-26-13-15)21-10-11-25-17-7-5-16(24-3)6-8-17/h5-9,12-13,23H,4,10-11,14H2,1-3H3,(H2,20,21,22)
• InChIKey: ONGUPJDVKVQPSQ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine (CID 111654238) is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCCOc1ccc(OC)cc1.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine?

The InChIKey is ONGUPJDVKVQPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-4-20-18(22-14-19(2,23)15-9-12-26-13-15)21-10-11-25-17-7-5-16(24-3)6-8-17/h5-9,12-13,23H,4,10-11,14H2,1-3H3,(H2,20,21,22).

What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine?

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine has a molecular weight of 377.51 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine is sourced from PubChem (CID 111654238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111654238 — identifiers, structure, computed properties (public domain)

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