1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide

C21H26IN3O3 — CID 111378253

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111378253) has the molecular formula C21H26IN3O3 and a molecular weight of 495.36 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111378253
• Molecular Formula: C21H26IN3O3
• Molecular Weight: 495.36 g/mol
• Exact Mass: 495.10
• IUPAC Name: 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1O)NC(C)c1cc2ccccc2o1.I
• InChI: InChI=1S/C21H25N3O3.HI/c1-4-22-21(23-13-16-9-7-11-18(26-3)20(16)25)24-14(2)19-12-15-8-5-6-10-17(15)27-19;/h5-12,14,25H,4,13H2,1-3H3,(H2,22,23,24);1H
• InChIKey: KGMQRCOLVZKRGE-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 79.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.36
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111378253) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NC(C)c1cc2ccccc2o1.I.

What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is KGMQRCOLVZKRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.HI/c1-4-22-21(23-13-16-9-7-11-18(26-3)20(16)25)24-14(2)19-12-15-8-5-6-10-17(15)27-19;/h5-12,14,25H,4,13H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 495.36 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111378253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).