1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide

C23H37IN4O3S — CID 109420401

About 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 109420401) has the molecular formula C23H37IN4O3S and a molecular weight of 576.55 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109420401
• Molecular Formula: C23H37IN4O3S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.16
• IUPAC Name: 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCCN(C)CCOC)c1)NCC(C)(O)c1cccs1.I
• InChI: InChI=1S/C23H36N4O3S.HI/c1-5-24-22(26-18-23(2,28)21-10-7-15-31-21)25-17-19-8-6-9-20(16-19)30-14-12-27(3)11-13-29-4;/h6-10,15-16,28H,5,11-14,17-18H2,1-4H3,(H2,24,25,26);1H
• InChIKey: FDHQRDMZWXXDQX-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (CID 109420401) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCCN(C)CCOC)c1)NCC(C)(O)c1cccs1.I.

What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is FDHQRDMZWXXDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3S.HI/c1-5-24-22(26-18-23(2,28)21-10-7-15-31-21)25-17-19-8-6-9-20(16-19)30-14-12-27(3)11-13-29-4;/h6-10,15-16,28H,5,11-14,17-18H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 576.55 g/mol, XLogP of 3.29, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109420401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).