1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

C22H28F3IN4O2 — CID 111312449

About 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111312449) has the molecular formula C22H28F3IN4O2 and a molecular weight of 564.39 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111312449
• Molecular Formula: C22H28F3IN4O2
• Molecular Weight: 564.39 g/mol
• Exact Mass: 564.12
• IUPAC Name: 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(OC(F)F)c1)NCC(c1ccc(F)cc1)N1CCOCC1.I
• InChI: InChI=1S/C22H27F3N4O2.HI/c1-26-22(27-14-16-3-2-4-19(13-16)31-21(24)25)28-15-20(29-9-11-30-12-10-29)17-5-7-18(23)8-6-17;/h2-8,13,20-21H,9-12,14-15H2,1H3,(H2,26,27,28);1H
• InChIKey: BAMPSJGUHLQPLR-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.39
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 111312449) is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC(F)F)c1)NCC(c1ccc(F)cc1)N1CCOCC1.I.

What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is BAMPSJGUHLQPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2.HI/c1-26-22(27-14-16-3-2-4-19(13-16)31-21(24)25)28-15-20(29-9-11-30-12-10-29)17-5-7-18(23)8-6-17;/h2-8,13,20-21H,9-12,14-15H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 564.39 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111312449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).