1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide

C23H30IN3O4 — CID 111989592

About 1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide

1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111989592) has the molecular formula C23H30IN3O4 and a molecular weight of 539.41 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide
• PubChem CID: 111989592
• Molecular Formula: C23H30IN3O4
• Molecular Weight: 539.41 g/mol
• Exact Mass: 539.13
• IUPAC Name: 1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cc(OC)ccc1OC)N(C)Cc1cc2ccccc2o1.I
• InChI: InChI=1S/C23H29N3O4.HI/c1-5-24-23(26(2)15-18-12-16-8-6-7-9-21(16)30-18)25-14-20(27)19-13-17(28-3)10-11-22(19)29-4;/h6-13,20,27H,5,14-15H2,1-4H3,(H,24,25);1H
• InChIKey: YHBAEKXNYSVLKB-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 79.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	4.20
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-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide?

The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111989592) is 1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide?

The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)N(C)Cc1cc2ccccc2o1.I.

What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide?

The InChIKey is YHBAEKXNYSVLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.HI/c1-5-24-23(26(2)15-18-12-16-8-6-7-9-21(16)30-18)25-14-20(27)19-13-17(28-3)10-11-22(19)29-4;/h6-13,20,27H,5,14-15H2,1-4H3,(H,24,25);1H.

What are the key properties of 1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide?

1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 539.41 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-ylmethyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111989592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).