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

C22H26IN5O3 — CID 111862530

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111862530) has the molecular formula C22H26IN5O3 and a molecular weight of 535.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111862530
• Molecular Formula: C22H26IN5O3
• Molecular Weight: 535.39 g/mol
• Exact Mass: 535.11
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
• SMILES: Cc1noc(CN/C(=N\Cc2ccccc2C)Nc2ccc3c(c2)OCCCO3)n1.I
• InChI: InChI=1S/C22H25N5O3.HI/c1-15-6-3-4-7-17(15)13-23-22(24-14-21-25-16(2)27-30-21)26-18-8-9-19-20(12-18)29-11-5-10-28-19;/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H2,23,24,26);1H
• InChIKey: CDKNBSKQRUUIMN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111862530) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is Cc1noc(CN/C(=N\Cc2ccccc2C)Nc2ccc3c(c2)OCCCO3)n1.I.

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

The InChIKey is CDKNBSKQRUUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.HI/c1-15-6-3-4-7-17(15)13-23-22(24-14-21-25-16(2)27-30-21)26-18-8-9-19-20(12-18)29-11-5-10-28-19;/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H2,23,24,26);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 535.39 g/mol, XLogP of 4.22, 5 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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111862530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).