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

C20H25ClIN3O3 — CID 111216918

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

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111216918) has the molecular formula C20H25ClIN3O3 and a molecular weight of 517.80 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111216918
• Molecular Formula: C20H25ClIN3O3
• Molecular Weight: 517.80 g/mol
• Exact Mass: 517.06
• IUPAC Name: 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(Cl)c2c(c1)OCCO2)NCc1ccccc1OC.I
• InChI: InChI=1S/C20H24ClN3O3.HI/c1-3-22-20(24-13-15-6-4-5-7-17(15)25-2)23-12-14-10-16(21)19-18(11-14)26-8-9-27-19;/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H2,22,23,24);1H
• InChIKey: CBDZOUXYEYTSTG-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.80
LogP ≤ 5	3.99
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-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111216918) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(Cl)c2c(c1)OCCO2)NCc1ccccc1OC.I.

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

The InChIKey is CBDZOUXYEYTSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3.HI/c1-3-22-20(24-13-15-6-4-5-7-17(15)25-2)23-12-14-10-16(21)19-18(11-14)26-8-9-27-19;/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H2,22,23,24);1H.

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

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 517.80 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111216918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).