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

C24H40IN3O5 — CID 111870666

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

2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111870666) has the molecular formula C24H40IN3O5 and a molecular weight of 577.50 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 111870666
• Molecular Formula: C24H40IN3O5
• Molecular Weight: 577.50 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
• SMILES: COCCOCCN/C(=N\CCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C24H39N3O5.HI/c1-28-17-18-29-16-12-26-24(25-11-5-13-30-21-7-3-2-4-8-21)27-20-9-10-22-23(19-20)32-15-6-14-31-22;/h9-10,19,21H,2-8,11-18H2,1H3,(H2,25,26,27);1H
• InChIKey: ATGVEMDFNPCYOW-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 82.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	4.23
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 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide (CID 111870666) is 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide is COCCOCCN/C(=N\CCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2.I.

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

The InChIKey is ATGVEMDFNPCYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5.HI/c1-28-17-18-29-16-12-26-24(25-11-5-13-30-21-7-3-2-4-8-21)27-20-9-10-22-23(19-20)32-15-6-14-31-22;/h9-10,19,21H,2-8,11-18H2,1H3,(H2,25,26,27);1H.

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

2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 577.50 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111870666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).