1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C24H40IN3O5 — CID 111872524

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111872524) has the molecular formula C24H40IN3O5 and a molecular weight of 577.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111872524
• Molecular Formula: C24H40IN3O5
• Molecular Weight: 577.50 g/mol
• Exact Mass: 577.20
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCOCCCCN/C(=N\CCCOCC1CCCO1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C24H39N3O5.HI/c1-2-28-13-4-3-11-25-24(26-12-6-14-29-19-21-8-5-15-30-21)27-20-9-10-22-23(18-20)32-17-7-16-31-22;/h9-10,18,21H,2-8,11-17,19H2,1H3,(H2,25,26,27);1H
• InChIKey: WJIZGKZBNJJNHU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 82.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	4.23
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-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111872524) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCOCCCCN/C(=N\CCCOCC1CCCO1)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is WJIZGKZBNJJNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5.HI/c1-2-28-13-4-3-11-25-24(26-12-6-14-29-19-21-8-5-15-30-21)27-20-9-10-22-23(18-20)32-17-7-16-31-22;/h9-10,18,21H,2-8,11-17,19H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 577.50 g/mol, XLogP of 4.23, 13 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-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111872524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).