2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

C20H28IN3O3S — CID 111655147

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111655147) has the molecular formula C20H28IN3O3S and a molecular weight of 517.43 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111655147
• Molecular Formula: C20H28IN3O3S
• Molecular Weight: 517.43 g/mol
• Exact Mass: 517.09
• IUPAC Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC(C)(O)c1ccsc1.I
• InChI: InChI=1S/C20H27N3O3S.HI/c1-3-21-19(23-14-20(2,24)16-7-10-27-13-16)22-12-15-5-6-17-18(11-15)26-9-4-8-25-17;/h5-7,10-11,13,24H,3-4,8-9,12,14H2,1-2H3,(H2,21,22,23);1H
• InChIKey: YUQMHNZEDKVBJJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
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 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111655147) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC(C)(O)c1ccsc1.I.

What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The InChIKey is YUQMHNZEDKVBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.HI/c1-3-21-19(23-14-20(2,24)16-7-10-27-13-16)22-12-15-5-6-17-18(11-15)26-9-4-8-25-17;/h5-7,10-11,13,24H,3-4,8-9,12,14H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 517.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111655147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).