1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C18H32FIN4O2S — CID 111625321

About 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111625321) has the molecular formula C18H32FIN4O2S and a molecular weight of 514.45 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111625321
• Molecular Formula: C18H32FIN4O2S
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.13
• IUPAC Name: 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CCCN/C(=N\C)NCC(C)(C)c1cccc(F)c1)S(C)(=O)=O.I
• InChI: InChI=1S/C18H31FN4O2S.HI/c1-6-23(26(5,24)25)12-8-11-21-17(20-4)22-14-18(2,3)15-9-7-10-16(19)13-15;/h7,9-10,13H,6,8,11-12,14H2,1-5H3,(H2,20,21,22);1H
• InChIKey: LJNZSOJWSKYXDI-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111625321) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is CCN(CCCN/C(=N\C)NCC(C)(C)c1cccc(F)c1)S(C)(=O)=O.I.

What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

The InChIKey is LJNZSOJWSKYXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4O2S.HI/c1-6-23(26(5,24)25)12-8-11-21-17(20-4)22-14-18(2,3)15-9-7-10-16(19)13-15;/h7,9-10,13H,6,8,11-12,14H2,1-5H3,(H2,20,21,22);1H.

What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?

1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111625321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).