1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

C18H27F2IN6O — CID 111514375

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111514375) has the molecular formula C18H27F2IN6O and a molecular weight of 508.36 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111514375
• Molecular Formula: C18H27F2IN6O
• Molecular Weight: 508.36 g/mol
• Exact Mass: 508.13
• IUPAC Name: 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCCn1cnnc1)N(C)Cc1ccc(OC(F)F)cc1.I
• InChI: InChI=1S/C18H26F2N6O.HI/c1-3-21-18(22-10-4-5-11-26-13-23-24-14-26)25(2)12-15-6-8-16(9-7-15)27-17(19)20;/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,21,22);1H
• InChIKey: CTBOXRJCMWOSAT-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.36
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111514375) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCn1cnnc1)N(C)Cc1ccc(OC(F)F)cc1.I.

What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The InChIKey is CTBOXRJCMWOSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N6O.HI/c1-3-21-18(22-10-4-5-11-26-13-23-24-14-26)25(2)12-15-6-8-16(9-7-15)27-17(19)20;/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,21,22);1H.

What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 508.36 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111514375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).