1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide

C24H33FIN3O3 — CID 111862798

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide (PubChem CID 111862798) has the molecular formula C24H33FIN3O3 and a molecular weight of 557.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide
• PubChem CID: 111862798
• Molecular Formula: C24H33FIN3O3
• Molecular Weight: 557.45 g/mol
• Exact Mass: 557.16
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide
• SMILES: COCCCCC/N=C(\NCCc1ccccc1F)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C24H32FN3O3.HI/c1-29-15-6-2-5-13-26-24(27-14-12-19-8-3-4-9-21(19)25)28-20-10-11-22-23(18-20)31-17-7-16-30-22;/h3-4,8-11,18H,2,5-7,12-17H2,1H3,(H2,26,27,28);1H
• InChIKey: LKNHDCCGTJGJBG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.45
LogP ≤ 5	5.02
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 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide (CID 111862798) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide is COCCCCC/N=C(\NCCc1ccccc1F)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide?

The InChIKey is LKNHDCCGTJGJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3.HI/c1-29-15-6-2-5-13-26-24(27-14-12-19-8-3-4-9-21(19)25)28-20-10-11-22-23(18-20)31-17-7-16-30-22;/h3-4,8-11,18H,2,5-7,12-17H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide has a molecular weight of 557.45 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide is sourced from PubChem (CID 111862798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).