1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide

C19H32FIN4O3S — CID 111847278

About 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111847278) has the molecular formula C19H32FIN4O3S and a molecular weight of 542.46 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111847278
• Molecular Formula: C19H32FIN4O3S
• Molecular Weight: 542.46 g/mol
• Exact Mass: 542.12
• IUPAC Name: 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C)c(F)c1)NCCS(=O)(=O)N1CC(C)OC(C)C1.I
• InChI: InChI=1S/C19H31FN4O3S.HI/c1-5-21-19(23-11-17-7-6-14(2)18(20)10-17)22-8-9-28(25,26)24-12-15(3)27-16(4)13-24;/h6-7,10,15-16H,5,8-9,11-13H2,1-4H3,(H2,21,22,23);1H
• InChIKey: KKMSCBBLCURRGI-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	2.25
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-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide (CID 111847278) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCCS(=O)(=O)N1CC(C)OC(C)C1.I.

What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is KKMSCBBLCURRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O3S.HI/c1-5-21-19(23-11-17-7-6-14(2)18(20)10-17)22-8-9-28(25,26)24-12-15(3)27-16(4)13-24;/h6-7,10,15-16H,5,8-9,11-13H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111847278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).