1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C21H31IN4O2S — CID 111654063

About 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111654063) has the molecular formula C21H31IN4O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111654063
• Molecular Formula: C21H31IN4O2S
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.12
• IUPAC Name: 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1N1CCOCC1)NCC(C)(O)c1ccsc1.I
• InChI: InChI=1S/C21H30N4O2S.HI/c1-3-22-20(24-16-21(2,26)18-8-13-28-15-18)23-14-17-6-4-5-7-19(17)25-9-11-27-12-10-25;/h4-8,13,15,26H,3,9-12,14,16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: IKOLLLZUOJXENX-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111654063) is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1N1CCOCC1)NCC(C)(O)c1ccsc1.I.

What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is IKOLLLZUOJXENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.HI/c1-3-22-20(24-16-21(2,26)18-8-13-28-15-18)23-14-17-6-4-5-7-19(17)25-9-11-27-12-10-25;/h4-8,13,15,26H,3,9-12,14,16H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111654063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).