1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C20H27F3IN5 — CID 111421314

About 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111421314) has the molecular formula C20H27F3IN5 and a molecular weight of 521.37 g/mol. Its IUPAC name is 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111421314
• Molecular Formula: C20H27F3IN5
• Molecular Weight: 521.37 g/mol
• Exact Mass: 521.13
• IUPAC Name: 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCCCNc1ccccn1.I
• InChI: InChI=1S/C20H26F3N5.HI/c1-2-24-19(27-14-6-5-13-26-18-7-3-4-12-25-18)28-15-16-8-10-17(11-9-16)20(21,22)23;/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,25,26)(H2,24,27,28);1H
• InChIKey: ALFIJDTURCNGQX-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 61.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
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-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111421314) is 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCCCNc1ccccn1.I.

What is the InChIKey of 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is ALFIJDTURCNGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5.HI/c1-2-24-19(27-14-6-5-13-26-18-7-3-4-12-25-18)28-15-16-8-10-17(11-9-16)20(21,22)23;/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,25,26)(H2,24,27,28);1H.

What are the key properties of 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 521.37 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111421314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).