1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C22H32FIN6O — CID 111348037

About 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111348037) has the molecular formula C22H32FIN6O and a molecular weight of 542.44 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111348037
• Molecular Formula: C22H32FIN6O
• Molecular Weight: 542.44 g/mol
• Exact Mass: 542.17
• IUPAC Name: 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCCCN1CCCCCC1=O.I
• InChI: InChI=1S/C22H31FN6O.HI/c1-2-25-22(26-10-6-13-28-12-5-3-4-7-21(28)30)27-16-18-8-9-20(19(23)15-18)29-14-11-24-17-29;/h8-9,11,14-15,17H,2-7,10,12-13,16H2,1H3,(H2,25,26,27);1H
• InChIKey: DSIJTANLEUMBMX-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111348037) is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCCCN1CCCCCC1=O.I.

What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is DSIJTANLEUMBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6O.HI/c1-2-25-22(26-10-6-13-28-12-5-3-4-7-21(28)30)27-16-18-8-9-20(19(23)15-18)29-14-11-24-17-29;/h8-9,11,14-15,17H,2-7,10,12-13,16H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 542.44 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111348037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).