1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C22H33IN4O4S — CID 109461267

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

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 109461267) has the molecular formula C22H33IN4O4S and a molecular weight of 576.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 109461267
• Molecular Formula: C22H33IN4O4S
• Molecular Weight: 576.50 g/mol
• Exact Mass: 576.13
• IUPAC Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C22H32N4O4S.HI/c1-4-23-22(26-19-7-5-8-20(17-19)30-16-6-15-29-3)24-13-14-25-31(27,28)21-11-9-18(2)10-12-21;/h5,7-12,17,25H,4,6,13-16H2,1-3H3,(H2,23,24,26);1H
• InChIKey: MCGIZCXMALSUAT-UHFFFAOYSA-N
• XLogP: 3.38
• 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	576.50
LogP ≤ 5	3.38
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'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 109461267) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)Nc1cccc(OCCCOC)c1.I.

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

The InChIKey is MCGIZCXMALSUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S.HI/c1-4-23-22(26-19-7-5-8-20(17-19)30-16-6-15-29-3)24-13-14-25-31(27,28)21-11-9-18(2)10-12-21;/h5,7-12,17,25H,4,6,13-16H2,1-3H3,(H2,23,24,26);1H.

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

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 576.50 g/mol, XLogP of 3.38, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109461267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).