1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C20H31IN4O4S — CID 111399164

About 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111399164) has the molecular formula C20H31IN4O4S and a molecular weight of 550.46 g/mol. Its IUPAC name is 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 111399164
• Molecular Formula: C20H31IN4O4S
• Molecular Weight: 550.46 g/mol
• Exact Mass: 550.11
• IUPAC Name: 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCc1ccco1)NCCNS(=O)(=O)c1ccc(C)cc1.I
• InChI: InChI=1S/C20H30N4O4S.HI/c1-3-21-20(22-11-5-14-27-16-18-6-4-15-28-18)23-12-13-24-29(25,26)19-9-7-17(2)8-10-19;/h4,6-10,15,24H,3,5,11-14,16H2,1-2H3,(H2,21,22,23);1H
• InChIKey: HXIOJAOJFKLKHW-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	2.65
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-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111399164) is 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOCc1ccco1)NCCNS(=O)(=O)c1ccc(C)cc1.I.

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

The InChIKey is HXIOJAOJFKLKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S.HI/c1-3-21-20(22-11-5-14-27-16-18-6-4-15-28-18)23-12-13-24-29(25,26)19-9-7-17(2)8-10-19;/h4,6-10,15,24H,3,5,11-14,16H2,1-2H3,(H2,21,22,23);1H.

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

1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 550.46 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111399164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).