1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C22H31IN4O4S — CID 111982680

About 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111982680) has the molecular formula C22H31IN4O4S and a molecular weight of 574.49 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111982680
• Molecular Formula: C22H31IN4O4S
• Molecular Weight: 574.49 g/mol
• Exact Mass: 574.11
• IUPAC Name: 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C=CCOc1ccccc1CN/C(=N\C)NCc1cccc(S(=O)(=O)NCCOC)c1.I
• InChI: InChI=1S/C22H30N4O4S.HI/c1-4-13-30-21-11-6-5-9-19(21)17-25-22(23-2)24-16-18-8-7-10-20(15-18)31(27,28)26-12-14-29-3;/h4-11,15,26H,1,12-14,16-17H2,2-3H3,(H2,23,24,25);1H
• InChIKey: UKRCSLYLVXNGIO-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 101.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.49
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111982680) is 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NCc1cccc(S(=O)(=O)NCCOC)c1.I.

What is the InChIKey of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is UKRCSLYLVXNGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S.HI/c1-4-13-30-21-11-6-5-9-19(21)17-25-22(23-2)24-16-18-8-7-10-20(15-18)31(27,28)26-12-14-29-3;/h4-11,15,26H,1,12-14,16-17H2,2-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 574.49 g/mol, XLogP of 2.66, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111982680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).