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

C21H32FIN6 — CID 111285518

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

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111285518) has the molecular formula C21H32FIN6 and a molecular weight of 514.43 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111285518
• Molecular Formula: C21H32FIN6
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.17
• IUPAC Name: 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)N(C)Cc1cccc(F)c1.I
• InChI: InChI=1S/C21H31FN6.HI/c1-3-23-21(27(2)16-17-9-7-10-18(22)15-17)24-13-8-12-20-26-25-19-11-5-4-6-14-28(19)20;/h7,9-10,15H,3-6,8,11-14,16H2,1-2H3,(H,23,24);1H
• InChIKey: GMMBTJIJKRLKQU-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	3.79
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 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111285518) is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[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 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nnc2n1CCCCC2)N(C)Cc1cccc(F)c1.I.

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

The InChIKey is GMMBTJIJKRLKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6.HI/c1-3-23-21(27(2)16-17-9-7-10-18(22)15-17)24-13-8-12-20-26-25-19-11-5-4-6-14-28(19)20;/h7,9-10,15H,3-6,8,11-14,16H2,1-2H3,(H,23,24);1H.

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

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[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 514.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[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 111285518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).