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

C21H30IN3O4 — CID 111860921

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111860921) has the molecular formula C21H30IN3O4 and a molecular weight of 515.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111860921
• Molecular Formula: C21H30IN3O4
• Molecular Weight: 515.39 g/mol
• Exact Mass: 515.13
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCOCCC/N=C(\NCCc1ccco1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C21H29N3O4.HI/c1-2-25-12-4-10-22-21(23-11-9-18-6-3-13-26-18)24-17-7-8-19-20(16-17)28-15-5-14-27-19;/h3,6-8,13,16H,2,4-5,9-12,14-15H2,1H3,(H2,22,23,24);1H
• InChIKey: HNINTWZIRJSEFL-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 77.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	4.09
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)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111860921) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

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

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

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

The InChIKey is HNINTWZIRJSEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.HI/c1-2-25-12-4-10-22-21(23-11-9-18-6-3-13-26-18)24-17-7-8-19-20(16-17)28-15-5-14-27-19;/h3,6-8,13,16H,2,4-5,9-12,14-15H2,1H3,(H2,22,23,24);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 515.39 g/mol, XLogP of 4.09, 9 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)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111860921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).