2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

C23H35ClFIN6 — CID 111569202

About 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111569202) has the molecular formula C23H35ClFIN6 and a molecular weight of 576.93 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111569202
• Molecular Formula: C23H35ClFIN6
• Molecular Weight: 576.93 g/mol
• Exact Mass: 576.16
• IUPAC Name: 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)c1ccc(F)cc1Cl)NCCCc1nnc2n1CCCCC2.I
• InChI: InChI=1S/C23H34ClFN6.HI/c1-4-26-22(28-16-23(2,3)18-12-11-17(25)15-19(18)24)27-13-8-10-21-30-29-20-9-6-5-7-14-31(20)21;/h11-12,15H,4-10,13-14,16H2,1-3H3,(H2,26,27,28);1H
• InChIKey: UVUXDDIYFKMHGD-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.93
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
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 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111569202) is 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc(F)cc1Cl)NCCCc1nnc2n1CCCCC2.I.

What is the InChIKey of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The InChIKey is UVUXDDIYFKMHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClFN6.HI/c1-4-26-22(28-16-23(2,3)18-12-11-17(25)15-19(18)24)27-13-8-10-21-30-29-20-9-6-5-7-14-31(20)21;/h11-12,15H,4-10,13-14,16H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 576.93 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111569202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).