2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C21H31IN4O3S — CID 111880668

About 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111880668) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 111880668
• Molecular Formula: C21H31IN4O3S
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.12
• IUPAC Name: 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCC)NCCNS(=O)(=O)c1ccc(C)cc1.I
• InChI: InChI=1S/C21H30N4O3S.HI/c1-4-22-21(24-16-18-8-6-7-9-20(18)28-5-2)23-14-15-25-29(26,27)19-12-10-17(3)11-13-19;/h6-13,25H,4-5,14-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: AEZSQUUEUBWYPW-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 91.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111880668) is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCCNS(=O)(=O)c1ccc(C)cc1.I.

What is the InChIKey of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The InChIKey is AEZSQUUEUBWYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-4-22-21(24-16-18-8-6-7-9-20(18)28-5-2)23-14-15-25-29(26,27)19-12-10-17(3)11-13-19;/h6-13,25H,4-5,14-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111880668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).