1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide

C19H32F3IN4O2S — CID 111711706

About 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide

1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide (PubChem CID 111711706) has the molecular formula C19H32F3IN4O2S and a molecular weight of 564.46 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
• PubChem CID: 111711706
• Molecular Formula: C19H32F3IN4O2S
• Molecular Weight: 564.46 g/mol
• Exact Mass: 564.12
• IUPAC Name: 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
• SMILES: CCN(CCCN/C(=N\C)NCCC(C)c1cccc(C(F)(F)F)c1)S(C)(=O)=O.I
• InChI: InChI=1S/C19H31F3N4O2S.HI/c1-5-26(29(4,27)28)13-7-11-24-18(23-3)25-12-10-15(2)16-8-6-9-17(14-16)19(20,21)22;/h6,8-9,14-15H,5,7,10-13H2,1-4H3,(H2,23,24,25);1H
• InChIKey: BOJRHOPAERQHJW-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.46
LogP ≤ 5	3.65
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]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide (CID 111711706) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide is CCN(CCCN/C(=N\C)NCCC(C)c1cccc(C(F)(F)F)c1)S(C)(=O)=O.I.

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

The InChIKey is BOJRHOPAERQHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4O2S.HI/c1-5-26(29(4,27)28)13-7-11-24-18(23-3)25-12-10-15(2)16-8-6-9-17(14-16)19(20,21)22;/h6,8-9,14-15H,5,7,10-13H2,1-4H3,(H2,23,24,25);1H.

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

1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide has a molecular weight of 564.46 g/mol, XLogP of 3.65, 10 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]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111711706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).