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

C21H30IN3O4S — CID 111861636

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111861636) has the molecular formula C21H30IN3O4S and a molecular weight of 547.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111861636
• Molecular Formula: C21H30IN3O4S
• Molecular Weight: 547.46 g/mol
• Exact Mass: 547.10
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: COCCOCC/N=C(\NCCc1cccs1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C21H29N3O4S.HI/c1-25-13-14-26-12-9-23-21(22-8-7-18-4-2-15-29-18)24-17-5-6-19-20(16-17)28-11-3-10-27-19;/h2,4-6,15-16H,3,7-14H2,1H3,(H2,22,23,24);1H
• InChIKey: ZKCQKTDFLPFGRJ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 73.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	3.79
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 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111861636) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is COCCOCC/N=C(\NCCc1cccs1)Nc1ccc2c(c1)OCCCO2.I.

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

The InChIKey is ZKCQKTDFLPFGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S.HI/c1-25-13-14-26-12-9-23-21(22-8-7-18-4-2-15-29-18)24-17-5-6-19-20(16-17)28-11-3-10-27-19;/h2,4-6,15-16H,3,7-14H2,1H3,(H2,22,23,24);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 547.46 g/mol, XLogP of 3.79, 10 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)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111861636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).