2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C20H29IN4O3S — CID 111690885

About 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111690885) has the molecular formula C20H29IN4O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111690885
• Molecular Formula: C20H29IN4O3S
• Molecular Weight: 532.45 g/mol
• Exact Mass: 532.10
• IUPAC Name: 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCc1ccccc1OC(C)(C)C.I
• InChI: InChI=1S/C20H28N4O3S.HI/c1-20(2,3)27-18-11-6-5-9-16(18)14-24-19(22-4)23-13-15-8-7-10-17(12-15)28(21,25)26;/h5-12H,13-14H2,1-4H3,(H2,21,25,26)(H2,22,23,24);1H
• InChIKey: ZXTWZNVEZABHEZ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 105.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
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 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111690885) is 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCc1ccccc1OC(C)(C)C.I.

What is the InChIKey of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is ZXTWZNVEZABHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S.HI/c1-20(2,3)27-18-11-6-5-9-16(18)14-24-19(22-4)23-13-15-8-7-10-17(12-15)28(21,25)26;/h5-12H,13-14H2,1-4H3,(H2,21,25,26)(H2,22,23,24);1H.

What are the key properties of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 532.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111690885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).