1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide

C20H37IN4O3S — CID 111641813

About 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide

1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (PubChem CID 111641813) has the molecular formula C20H37IN4O3S and a molecular weight of 540.51 g/mol. Its IUPAC name is 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
• PubChem CID: 111641813
• Molecular Formula: C20H37IN4O3S
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.16
• IUPAC Name: 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN(CC)S(C)(=O)=O)NCCC(C)c1ccc(OC)cc1.I
• InChI: InChI=1S/C20H36N4O3S.HI/c1-6-21-20(22-14-8-16-24(7-2)28(5,25)26)23-15-13-17(3)18-9-11-19(27-4)12-10-18;/h9-12,17H,6-8,13-16H2,1-5H3,(H2,21,22,23);1H
• InChIKey: GUEUYPFZPRGELW-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
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 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (CID 111641813) is 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)NCCC(C)c1ccc(OC)cc1.I.

What is the InChIKey of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?

The InChIKey is GUEUYPFZPRGELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3S.HI/c1-6-21-20(22-14-8-16-24(7-2)28(5,25)26)23-15-13-17(3)18-9-11-19(27-4)12-10-18;/h9-12,17H,6-8,13-16H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?

1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide has a molecular weight of 540.51 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111641813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).