2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

C20H23ClIN3O3 — CID 119140687

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 119140687) has the molecular formula C20H23ClIN3O3 and a molecular weight of 515.78 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• PubChem CID: 119140687
• Molecular Formula: C20H23ClIN3O3
• Molecular Weight: 515.78 g/mol
• Exact Mass: 515.05
• IUPAC Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NC1CCOc2ccccc21
• InChI: InChI=1S/C20H22ClN3O3.HI/c21-15-10-13(11-18-19(15)27-8-3-7-25-18)12-23-20(22)24-16-6-9-26-17-5-2-1-4-14(16)17;/h1-2,4-5,10-11,16H,3,6-9,12H2,(H3,22,23,24);1H
• InChIKey: OALOXSPEPJCSNG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 78.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.78
LogP ≤ 5	4.05
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-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 119140687) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is I.N/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NC1CCOc2ccccc21.

What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

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

What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 515.78 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 119140687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).