1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide

C22H30IN3O5S — CID 111875536

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111875536) has the molecular formula C22H30IN3O5S and a molecular weight of 575.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
• PubChem CID: 111875536
• Molecular Formula: C22H30IN3O5S
• Molecular Weight: 575.47 g/mol
• Exact Mass: 575.10
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
• SMILES: CS(=O)(=O)CCN/C(=N\CCCOc1ccccc1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C22H29N3O5S.HI/c1-31(26,27)16-12-24-22(23-11-5-13-28-19-7-3-2-4-8-19)25-18-9-10-20-21(17-18)30-15-6-14-29-20;/h2-4,7-10,17H,5-6,11-16H2,1H3,(H2,23,24,25);1H
• InChIKey: ZVTAYQQVUUPZHQ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide (CID 111875536) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide is CS(=O)(=O)CCN/C(=N\CCCOc1ccccc1)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide?

The InChIKey is ZVTAYQQVUUPZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S.HI/c1-31(26,27)16-12-24-22(23-11-5-13-28-19-7-3-2-4-8-19)25-18-9-10-20-21(17-18)30-15-6-14-29-20;/h2-4,7-10,17H,5-6,11-16H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 575.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111875536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).