1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H36IN5O2S — CID 111262544

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111262544) has the molecular formula C20H36IN5O2S and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111262544
• Molecular Formula: C20H36IN5O2S
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.16
• IUPAC Name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN1CCCC1CN/C(=N\C)NCc1ccc(CS(=O)(=O)NC(C)C)cc1.I
• InChI: InChI=1S/C20H35N5O2S.HI/c1-5-25-12-6-7-19(25)14-23-20(21-4)22-13-17-8-10-18(11-9-17)15-28(26,27)24-16(2)3;/h8-11,16,19,24H,5-7,12-15H2,1-4H3,(H2,21,22,23);1H
• InChIKey: LCXVMENSUIVGJK-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	2.28
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 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111262544) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCc1ccc(CS(=O)(=O)NC(C)C)cc1.I.

What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is LCXVMENSUIVGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S.HI/c1-5-25-12-6-7-19(25)14-23-20(21-4)22-13-17-8-10-18(11-9-17)15-28(26,27)24-16(2)3;/h8-11,16,19,24H,5-7,12-15H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.51 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111262544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).