1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H32FIN6O — CID 110971544

About 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110971544) has the molecular formula C21H32FIN6O and a molecular weight of 530.43 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 110971544
• Molecular Formula: C21H32FIN6O
• Molecular Weight: 530.43 g/mol
• Exact Mass: 530.17
• IUPAC Name: 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCCCN1CCOCC1.I
• InChI: InChI=1S/C21H31FN6O.HI/c1-3-23-21(25-7-4-9-27-11-13-29-14-12-27)26-16-18-5-6-20(19(22)15-18)28-10-8-24-17(28)2;/h5-6,8,10,15H,3-4,7,9,11-14,16H2,1-2H3,(H2,23,25,26);1H
• InChIKey: GYNCMBUJNUPOPM-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110971544) is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCCCN1CCOCC1.I.

What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is GYNCMBUJNUPOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6O.HI/c1-3-23-21(25-7-4-9-27-11-13-29-14-12-27)26-16-18-5-6-20(19(22)15-18)28-10-8-24-17(28)2;/h5-6,8,10,15H,3-4,7,9,11-14,16H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 530.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110971544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).