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

C21H37FIN5O2 — CID 111312021

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

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111312021) has the molecular formula C21H37FIN5O2 and a molecular weight of 537.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111312021
• Molecular Formula: C21H37FIN5O2
• Molecular Weight: 537.46 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCN(C)CCOC.I
• InChI: InChI=1S/C21H36FN5O2.HI/c1-4-23-21(24-9-10-26(2)11-14-28-3)25-17-20(27-12-15-29-16-13-27)18-5-7-19(22)8-6-18;/h5-8,20H,4,9-17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: UBYIDRWJRNKOSQ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	1.95
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-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide (CID 111312021) is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide.

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

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

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

The InChIKey is UBYIDRWJRNKOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5O2.HI/c1-4-23-21(24-9-10-26(2)11-14-28-3)25-17-20(27-12-15-29-16-13-27)18-5-7-19(22)8-6-18;/h5-8,20H,4,9-17H2,1-3H3,(H2,23,24,25);1H.

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

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 537.46 g/mol, XLogP of 1.95, 11 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-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111312021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).