1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C25H37IN4O3 — CID 111862372

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111862372) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111862372
• Molecular Formula: C25H37IN4O3
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: CC(C)N1CCCC(C/N=C(\NCCc2ccco2)Nc2ccc3c(c2)OCCCO3)C1.I
• InChI: InChI=1S/C25H36N4O3.HI/c1-19(2)29-12-3-6-20(18-29)17-27-25(26-11-10-22-7-4-13-30-22)28-21-8-9-23-24(16-21)32-15-5-14-31-23;/h4,7-9,13,16,19-20H,3,5-6,10-12,14-15,17-18H2,1-2H3,(H2,26,27,28);1H
• InChIKey: VVKZPWJQOBASJK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111862372) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CC(C)N1CCCC(C/N=C(\NCCc2ccco2)Nc2ccc3c(c2)OCCCO3)C1.I.

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

The InChIKey is VVKZPWJQOBASJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-19(2)29-12-3-6-20(18-29)17-27-25(26-11-10-22-7-4-13-30-22)28-21-8-9-23-24(16-21)32-15-5-14-31-23;/h4,7-9,13,16,19-20H,3,5-6,10-12,14-15,17-18H2,1-2H3,(H2,26,27,28);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 4.78, 7 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-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111862372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).