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

C22H29IN4O2 — CID 119148027

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide (PubChem CID 119148027) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 119148027
• Molecular Formula: C22H29IN4O2
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.13
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide
• SMILES: CN(C)C1(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)Cc2ccccc2C1.I
• InChI: InChI=1S/C22H28N4O2.HI/c1-26(2)22(13-16-6-3-4-7-17(16)14-22)15-24-21(23)25-18-8-9-19-20(12-18)28-11-5-10-27-19;/h3-4,6-9,12H,5,10-11,13-15H2,1-2H3,(H3,23,24,25);1H
• InChIKey: SHIHKQRFNBWZSM-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide (CID 119148027) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide is CN(C)C1(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)Cc2ccccc2C1.I.

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

The InChIKey is SHIHKQRFNBWZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-26(2)22(13-16-6-3-4-7-17(16)14-22)15-24-21(23)25-18-8-9-19-20(12-18)28-11-5-10-27-19;/h3-4,6-9,12H,5,10-11,13-15H2,1-2H3,(H3,23,24,25);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119148027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).