1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C23H27IN4O2 — CID 111590574

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111590574) has the molecular formula C23H27IN4O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111590574
• Molecular Formula: C23H27IN4O2
• Molecular Weight: 518.40 g/mol
• Exact Mass: 518.12
• IUPAC Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC1Cc2ccccc2O1.I
• InChI: InChI=1S/C23H26N4O2.HI/c1-3-24-23(26-14-20-12-18-6-4-5-7-21(18)29-20)25-13-19-15-28-22(27-19)17-10-8-16(2)9-11-17;/h4-11,15,20H,3,12-14H2,1-2H3,(H2,24,25,26);1H
• InChIKey: POMJMJRQVUWHQX-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111590574) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC1Cc2ccccc2O1.I.

What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is POMJMJRQVUWHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.HI/c1-3-24-23(26-14-20-12-18-6-4-5-7-21(18)29-20)25-13-19-15-28-22(27-19)17-10-8-16(2)9-11-17;/h4-11,15,20H,3,12-14H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).