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

C24H32IN5O3 — CID 111491645

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111491645) has the molecular formula C24H32IN5O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111491645
• Molecular Formula: C24H32IN5O3
• Molecular Weight: 565.46 g/mol
• Exact Mass: 565.15
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: COCCN/C(=N\CCCn1c(C)nc2ccccc21)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C24H31N5O3.HI/c1-18-27-20-7-3-4-8-21(20)29(18)13-5-11-25-24(26-12-16-30-2)28-19-9-10-22-23(17-19)32-15-6-14-31-22;/h3-4,7-10,17H,5-6,11-16H2,1-2H3,(H2,25,26,28);1H
• InChIKey: JOYQIJFVIXUJNF-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 81.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	4.22
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-methoxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111491645) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is COCCN/C(=N\CCCn1c(C)nc2ccccc21)Nc1ccc2c(c1)OCCCO2.I.

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

The InChIKey is JOYQIJFVIXUJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.HI/c1-18-27-20-7-3-4-8-21(20)29(18)13-5-11-25-24(26-12-16-30-2)28-19-9-10-22-23(17-19)32-15-6-14-31-22;/h3-4,7-10,17H,5-6,11-16H2,1-2H3,(H2,25,26,28);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 565.46 g/mol, XLogP of 4.22, 8 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-methoxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111491645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).