1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C21H36FIN4O2 — CID 111368386

About 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111368386) has the molecular formula C21H36FIN4O2 and a molecular weight of 522.45 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111368386
• Molecular Formula: C21H36FIN4O2
• Molecular Weight: 522.45 g/mol
• Exact Mass: 522.19
• IUPAC Name: 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCOc1ccc(F)cc1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C21H35FN4O2.HI/c1-17(2)15-26-11-13-28-20(16-26)14-25-21(23-3)24-10-4-5-12-27-19-8-6-18(22)7-9-19;/h6-9,17,20H,4-5,10-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: MJGQCOWVGSXUHG-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	3.12
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-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111368386) is 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCCCOc1ccc(F)cc1)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is MJGQCOWVGSXUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN4O2.HI/c1-17(2)15-26-11-13-28-20(16-26)14-25-21(23-3)24-10-4-5-12-27-19-8-6-18(22)7-9-19;/h6-9,17,20H,4-5,10-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 522.45 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111368386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).