1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide

C21H39IN4O3 — CID 109494430

About 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide (PubChem CID 109494430) has the molecular formula C21H39IN4O3 and a molecular weight of 522.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
• PubChem CID: 109494430
• Molecular Formula: C21H39IN4O3
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.21
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCCN(C)CCOC.I
• InChI: InChI=1S/C21H38N4O3.HI/c1-6-22-21(23-12-7-13-25(4)14-15-27-5)24-16-20(26)18-8-10-19(11-9-18)28-17(2)3;/h8-11,17,20,26H,6-7,12-16H2,1-5H3,(H2,22,23,24);1H
• InChIKey: HBUOZIGSLGFCJA-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	2.65
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide (CID 109494430) is 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCCN(C)CCOC.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?

The InChIKey is HBUOZIGSLGFCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3.HI/c1-6-22-21(23-12-7-13-25(4)14-15-27-5)24-16-20(26)18-8-10-19(11-9-18)28-17(2)3;/h8-11,17,20,26H,6-7,12-16H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 522.47 g/mol, XLogP of 2.65, 13 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-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 109494430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).