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

C25H43IN4O3 — CID 111871490

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111871490) has the molecular formula C25H43IN4O3 and a molecular weight of 574.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111871490
• Molecular Formula: C25H43IN4O3
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.24
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
• SMILES: CC(C)COCCC/N=C(\NCCC1CCN(C)CC1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C25H42N4O3.HI/c1-20(2)19-30-15-4-11-26-25(27-12-8-21-9-13-29(3)14-10-21)28-22-6-7-23-24(18-22)32-17-5-16-31-23;/h6-7,18,20-21H,4-5,8-17,19H2,1-3H3,(H2,26,27,28);1H
• InChIKey: VVCRGFTXPLZUPN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111871490) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CC(C)COCCC/N=C(\NCCC1CCN(C)CC1)Nc1ccc2c(c1)OCCCO2.I.

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

The InChIKey is VVCRGFTXPLZUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3.HI/c1-20(2)19-30-15-4-11-26-25(27-12-8-21-9-13-29(3)14-10-21)28-22-6-7-23-24(18-22)32-17-5-16-31-23;/h6-7,18,20-21H,4-5,8-17,19H2,1-3H3,(H2,26,27,28);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 574.55 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111871490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).