1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H30FIN4OS — CID 111284704

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284704) has the molecular formula C21H30FIN4OS and a molecular weight of 532.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111284704
• Molecular Formula: C21H30FIN4OS
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.12
• IUPAC Name: 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCc1ccccc1F.I
• InChI: InChI=1S/C21H29FN4OS.HI/c1-2-23-21(24-10-9-17-6-3-4-7-18(17)22)25-16-19(20-8-5-15-28-20)26-11-13-27-14-12-26;/h3-8,15,19H,2,9-14,16H2,1H3,(H2,23,24,25);1H
• InChIKey: FSVCAZDHLFQIBF-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284704) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCc1ccccc1F.I.

What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is FSVCAZDHLFQIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4OS.HI/c1-2-23-21(24-10-9-17-6-3-4-7-18(17)22)25-16-19(20-8-5-15-28-20)26-11-13-27-14-12-26;/h3-8,15,19H,2,9-14,16H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).