1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

C23H30FIN4O3 — CID 111861433

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111861433) has the molecular formula C23H30FIN4O3 and a molecular weight of 556.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111861433
• Molecular Formula: C23H30FIN4O3
• Molecular Weight: 556.42 g/mol
• Exact Mass: 556.13
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(c1ccc(F)cc1)N1CCOCC1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C23H29FN4O3.HI/c1-25-23(27-19-7-8-21-22(15-19)31-12-2-11-30-21)26-16-20(28-9-13-29-14-10-28)17-3-5-18(24)6-4-17;/h3-8,15,20H,2,9-14,16H2,1H3,(H2,25,26,27);1H
• InChIKey: QOCSHYLKXMKKMT-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 111861433) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(c1ccc(F)cc1)N1CCOCC1)Nc1ccc2c(c1)OCCCO2.I.

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

The InChIKey is QOCSHYLKXMKKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3.HI/c1-25-23(27-19-7-8-21-22(15-19)31-12-2-11-30-21)26-16-20(28-9-13-29-14-10-28)17-3-5-18(24)6-4-17;/h3-8,15,20H,2,9-14,16H2,1H3,(H2,25,26,27);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 556.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111861433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).