1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C22H30FIN4O — CID 111563861

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111563861) has the molecular formula C22H30FIN4O and a molecular weight of 512.41 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111563861
• Molecular Formula: C22H30FIN4O
• Molecular Weight: 512.41 g/mol
• Exact Mass: 512.14
• IUPAC Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc2c(c1)CCO2)NCC(c1cccc(F)c1)N(C)C.I
• InChI: InChI=1S/C22H29FN4O.HI/c1-24-22(25-11-9-16-7-8-21-18(13-16)10-12-28-21)26-15-20(27(2)3)17-5-4-6-19(23)14-17;/h4-8,13-14,20H,9-12,15H2,1-3H3,(H2,24,25,26);1H
• InChIKey: MVUJXKGSQCIJLY-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	3.39
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 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111563861) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)CCO2)NCC(c1cccc(F)c1)N(C)C.I.

What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is MVUJXKGSQCIJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O.HI/c1-24-22(25-11-9-16-7-8-21-18(13-16)10-12-28-21)26-15-20(27(2)3)17-5-4-6-19(23)14-17;/h4-8,13-14,20H,9-12,15H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111563861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).