2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

C20H23ClIN3O3 — CID 111597957

About 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 111597957) has the molecular formula C20H23ClIN3O3 and a molecular weight of 515.78 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• PubChem CID: 111597957
• Molecular Formula: C20H23ClIN3O3
• Molecular Weight: 515.78 g/mol
• Exact Mass: 515.05
• IUPAC Name: 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\CCc1cc(Cl)c2c(c1)OCCO2)NC1CCOc2ccccc21
• InChI: InChI=1S/C20H22ClN3O3.HI/c21-15-11-13(12-18-19(15)27-10-9-26-18)5-7-23-20(22)24-16-6-8-25-17-4-2-1-3-14(16)17;/h1-4,11-12,16H,5-10H2,(H3,22,23,24);1H
• InChIKey: VYKAVUCYMHXBGG-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 78.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.78
LogP ≤ 5	3.70
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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 111597957) is 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is I.N/C(=N\CCc1cc(Cl)c2c(c1)OCCO2)NC1CCOc2ccccc21.

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

The InChIKey is VYKAVUCYMHXBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3.HI/c21-15-11-13(12-18-19(15)27-10-9-26-18)5-7-23-20(22)24-16-6-8-25-17-4-2-1-3-14(16)17;/h1-4,11-12,16H,5-10H2,(H3,22,23,24);1H.

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

2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 515.78 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111597957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).