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

C23H27IN4O4 — CID 111861986

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111861986) has the molecular formula C23H27IN4O4 and a molecular weight of 550.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111861986
• Molecular Formula: C23H27IN4O4
• Molecular Weight: 550.40 g/mol
• Exact Mass: 550.11
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: COc1ncccc1C/N=C(\NCCc1ccco1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C23H26N4O4.HI/c1-28-22-17(5-2-10-24-22)16-26-23(25-11-9-19-6-3-12-29-19)27-18-7-8-20-21(15-18)31-14-4-13-30-20;/h2-3,5-8,10,12,15H,4,9,11,13-14,16H2,1H3,(H2,25,26,27);1H
• InChIKey: GFCARHHRSAPEDX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 90.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.40
LogP ≤ 5	4.26
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-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111861986) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)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-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is COc1ncccc1C/N=C(\NCCc1ccco1)Nc1ccc2c(c1)OCCCO2.I.

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

The InChIKey is GFCARHHRSAPEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4.HI/c1-28-22-17(5-2-10-24-22)16-26-23(25-11-9-19-6-3-12-29-19)27-18-7-8-20-21(15-18)31-14-4-13-30-20;/h2-3,5-8,10,12,15H,4,9,11,13-14,16H2,1H3,(H2,25,26,27);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 550.40 g/mol, XLogP of 4.26, 7 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-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111861986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).