2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C22H35FIN7O2 — CID 111681259

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111681259) has the molecular formula C22H35FIN7O2 and a molecular weight of 575.47 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111681259
• Molecular Formula: C22H35FIN7O2
• Molecular Weight: 575.47 g/mol
• Exact Mass: 575.19
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: Cc1nnc(C/N=C(\NCCCN2CCOCC2)NCC(C)Oc2cccc(F)c2)n1C.I
• InChI: InChI=1S/C22H34FN7O2.HI/c1-17(32-20-7-4-6-19(23)14-20)15-25-22(26-16-21-28-27-18(2)29(21)3)24-8-5-9-30-10-12-31-13-11-30;/h4,6-7,14,17H,5,8-13,15-16H2,1-3H3,(H2,24,25,26);1H
• InChIKey: CBDNSUWRTRWKEU-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 88.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111681259) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is Cc1nnc(C/N=C(\NCCCN2CCOCC2)NCC(C)Oc2cccc(F)c2)n1C.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is CBDNSUWRTRWKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN7O2.HI/c1-17(32-20-7-4-6-19(23)14-20)15-25-22(26-16-21-28-27-18(2)29(21)3)24-8-5-9-30-10-12-31-13-11-30;/h4,6-7,14,17H,5,8-13,15-16H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 575.47 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111681259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).