2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

C18H20BrFIN3O2 — CID 111077844

About 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 111077844) has the molecular formula C18H20BrFIN3O2 and a molecular weight of 536.18 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• PubChem CID: 111077844
• Molecular Formula: C18H20BrFIN3O2
• Molecular Weight: 536.18 g/mol
• Exact Mass: 534.98
• IUPAC Name: 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\CCc1cc(Br)ccc1F)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H19BrFN3O2.HI/c19-13-2-4-15(20)12(10-13)6-7-22-18(21)23-14-3-5-16-17(11-14)25-9-1-8-24-16;/h2-5,10-11H,1,6-9H2,(H3,21,22,23);1H
• InChIKey: YKSGMQJUQQYUJZ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 68.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.18
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 111077844) is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is I.N/C(=N\CCc1cc(Br)ccc1F)Nc1ccc2c(c1)OCCCO2.

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

The InChIKey is YKSGMQJUQQYUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O2.HI/c19-13-2-4-15(20)12(10-13)6-7-22-18(21)23-14-3-5-16-17(11-14)25-9-1-8-24-16;/h2-5,10-11H,1,6-9H2,(H3,21,22,23);1H.

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

2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 536.18 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 111077844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).