1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C21H32IN5O4 — CID 111871774

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111871774) has the molecular formula C21H32IN5O4 and a molecular weight of 545.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111871774
• Molecular Formula: C21H32IN5O4
• Molecular Weight: 545.42 g/mol
• Exact Mass: 545.15
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
• SMILES: COCCOCCC/N=C(\NCCn1ccnc1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C21H31N5O4.HI/c1-27-14-15-28-11-2-6-23-21(24-8-10-26-9-7-22-17-26)25-18-4-5-19-20(16-18)30-13-3-12-29-19;/h4-5,7,9,16-17H,2-3,6,8,10-15H2,1H3,(H2,23,24,25);1H
• InChIKey: WBJWQWIJYXDACY-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 91.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111871774) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is COCCOCCC/N=C(\NCCn1ccnc1)Nc1ccc2c(c1)OCCCO2.I.

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

The InChIKey is WBJWQWIJYXDACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4.HI/c1-27-14-15-28-11-2-6-23-21(24-8-10-26-9-7-22-17-26)25-18-4-5-19-20(16-18)30-13-3-12-29-19;/h4-5,7,9,16-17H,2-3,6,8,10-15H2,1H3,(H2,23,24,25);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 545.42 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111871774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).