N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

C19H31F3IN5O2S — CID 111234166

About N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111234166) has the molecular formula C19H31F3IN5O2S and a molecular weight of 577.46 g/mol. Its IUPAC name is N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111234166
• Molecular Formula: C19H31F3IN5O2S
• Molecular Weight: 577.46 g/mol
• Exact Mass: 577.12
• IUPAC Name: N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN(CCCN/C(=N\C)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O.I
• InChI: InChI=1S/C19H30F3N5O2S.HI/c1-4-27(30(3,28)29)10-6-9-24-18(23-2)26-13-11-25(12-14-26)17-8-5-7-16(15-17)19(20,21)22;/h5,7-8,15H,4,6,9-14H2,1-3H3,(H,23,24);1H
• InChIKey: ZTXWUFNGSDNCCG-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
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 N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (CID 111234166) is N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is CCN(CCCN/C(=N\C)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O.I.

What is the InChIKey of N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is ZTXWUFNGSDNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O2S.HI/c1-4-27(30(3,28)29)10-6-9-24-18(23-2)26-13-11-25(12-14-26)17-8-5-7-16(15-17)19(20,21)22;/h5,7-8,15H,4,6,9-14H2,1-3H3,(H,23,24);1H.

What are the key properties of N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?

N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 577.46 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111234166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).