1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

C25H35IN4O3 — CID 111563865

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111563865) has the molecular formula C25H35IN4O3 and a molecular weight of 566.48 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111563865
• Molecular Formula: C25H35IN4O3
• Molecular Weight: 566.48 g/mol
• Exact Mass: 566.18
• IUPAC Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc2c(c1)CCO2)NCC(c1ccc(OC)cc1)N1CCOCC1.I
• InChI: InChI=1S/C25H34N4O3.HI/c1-26-25(27-11-9-19-3-8-24-21(17-19)10-14-32-24)28-18-23(29-12-15-31-16-13-29)20-4-6-22(30-2)7-5-20;/h3-8,17,23H,9-16,18H2,1-2H3,(H2,26,27,28);1H
• InChIKey: BHKJUTVDOTZLOJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	3.03
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-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 111563865) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)CCO2)NCC(c1ccc(OC)cc1)N1CCOCC1.I.

What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is BHKJUTVDOTZLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.HI/c1-26-25(27-11-9-19-3-8-24-21(17-19)10-14-32-24)28-18-23(29-12-15-31-16-13-29)20-4-6-22(30-2)7-5-20;/h3-8,17,23H,9-16,18H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 566.48 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111563865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).