2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide

C23H27IN4O2 — CID 111270490

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (PubChem CID 111270490) has the molecular formula C23H27IN4O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
• PubChem CID: 111270490
• Molecular Formula: C23H27IN4O2
• Molecular Weight: 518.40 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1COc2ccccc2O1)NCCc1cccc2cccnc12.I
• InChI: InChI=1S/C23H26N4O2.HI/c1-2-24-23(27-15-19-16-28-20-10-3-4-11-21(20)29-19)26-14-12-18-8-5-7-17-9-6-13-25-22(17)18;/h3-11,13,19H,2,12,14-16H2,1H3,(H2,24,26,27);1H
• InChIKey: FJKVWDKOXXCQLE-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (CID 111270490) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC1COc2ccccc2O1)NCCc1cccc2cccnc12.I.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?

The InChIKey is FJKVWDKOXXCQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.HI/c1-2-24-23(27-15-19-16-28-20-10-3-4-11-21(20)29-19)26-14-12-18-8-5-7-17-9-6-13-25-22(17)18;/h3-11,13,19H,2,12,14-16H2,1H3,(H2,24,26,27);1H.

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111270490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).