1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C21H29IN4O3S — CID 111181910

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111181910) has the molecular formula C21H29IN4O3S and a molecular weight of 544.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111181910
• Molecular Formula: C21H29IN4O3S
• Molecular Weight: 544.46 g/mol
• Exact Mass: 544.10
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(OC)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.I
• InChI: InChI=1S/C21H28N4O3S.HI/c1-22-21(23-15-17-5-9-19(28-2)10-6-17)24-16-18-7-11-20(12-8-18)29(26,27)25-13-3-4-14-25;/h5-12H,3-4,13-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: OFEOYYIPZBSYSF-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	2.96
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-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111181910) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OC)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.I.

What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is OFEOYYIPZBSYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S.HI/c1-22-21(23-15-17-5-9-19(28-2)10-6-17)24-16-18-7-11-20(12-8-18)29(26,27)25-13-3-4-14-25;/h5-12H,3-4,13-16H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 544.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111181910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).