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

C20H30FIN6O — CID 111312475

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

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111312475) has the molecular formula C20H30FIN6O and a molecular weight of 516.40 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111312475
• Molecular Formula: C20H30FIN6O
• Molecular Weight: 516.40 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCn1ccnc1.I
• InChI: InChI=1S/C20H29FN6O.HI/c1-2-23-20(24-8-10-26-9-7-22-16-26)25-15-19(27-11-13-28-14-12-27)17-3-5-18(21)6-4-17;/h3-7,9,16,19H,2,8,10-15H2,1H3,(H2,23,24,25);1H
• InChIKey: ROVJSJNPJFGFOJ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
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-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide (CID 111312475) is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCn1ccnc1.I.

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

The InChIKey is ROVJSJNPJFGFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O.HI/c1-2-23-20(24-8-10-26-9-7-22-16-26)25-15-19(27-11-13-28-14-12-27)17-3-5-18(21)6-4-17;/h3-7,9,16,19H,2,8,10-15H2,1H3,(H2,23,24,25);1H.

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

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 516.40 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111312475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).