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

C21H32IN5O4 — CID 111872128

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111872128) 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-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111872128
• 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-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: COCCOCCCN/C(=N\Cc1cnn(C)c1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C21H31N5O4.HI/c1-26-16-17(15-24-26)14-23-21(22-7-3-8-28-12-11-27-2)25-18-5-6-19-20(13-18)30-10-4-9-29-19;/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3,(H2,22,23,25);1H
• InChIKey: ZIQQQIKPOROTJK-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 91.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	2.81
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-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111872128) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is COCCOCCCN/C(=N\Cc1cnn(C)c1)Nc1ccc2c(c1)OCCCO2.I.

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

The InChIKey is ZIQQQIKPOROTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4.HI/c1-26-16-17(15-24-26)14-23-21(22-7-3-8-28-12-11-27-2)25-18-5-6-19-20(13-18)30-10-4-9-29-19;/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3,(H2,22,23,25);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 545.42 g/mol, XLogP of 2.81, 10 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-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111872128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).