1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide

C20H29F3IN5 — CID 111711634

About 1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide

1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide (PubChem CID 111711634) has the molecular formula C20H29F3IN5 and a molecular weight of 523.39 g/mol. Its IUPAC name is 1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
• PubChem CID: 111711634
• Molecular Formula: C20H29F3IN5
• Molecular Weight: 523.39 g/mol
• Exact Mass: 523.14
• IUPAC Name: 1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1ccnc1)NCCC(C)c1cccc(C(F)(F)F)c1.I
• InChI: InChI=1S/C20H28F3N5.HI/c1-3-25-19(26-9-5-12-28-13-11-24-15-28)27-10-8-16(2)17-6-4-7-18(14-17)20(21,22)23;/h4,6-7,11,13-16H,3,5,8-10,12H2,1-2H3,(H2,25,26,27);1H
• InChIKey: UUIJNHAAHJYEFK-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	4.66
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-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide (CID 111711634) is 1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide is CCN/C(=N\CCCn1ccnc1)NCCC(C)c1cccc(C(F)(F)F)c1.I.

What is the InChIKey of 1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?

The InChIKey is UUIJNHAAHJYEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5.HI/c1-3-25-19(26-9-5-12-28-13-11-24-15-28)27-10-8-16(2)17-6-4-7-18(14-17)20(21,22)23;/h4,6-7,11,13-16H,3,5,8-10,12H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?

1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide has a molecular weight of 523.39 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111711634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).