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

C24H26IN5O3 — CID 111591342

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

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111591342) has the molecular formula C24H26IN5O3 and a molecular weight of 559.41 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111591342
• Molecular Formula: C24H26IN5O3
• Molecular Weight: 559.41 g/mol
• Exact Mass: 559.11
• IUPAC Name: 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCCN1C(=O)c2ccccc2C1=O.I
• InChI: InChI=1S/C24H25N5O3.HI/c1-3-25-24(26-12-13-29-22(30)19-6-4-5-7-20(19)23(29)31)27-14-18-15-32-21(28-18)17-10-8-16(2)9-11-17;/h4-11,15H,3,12-14H2,1-2H3,(H2,25,26,27);1H
• InChIKey: AMRHOMBCPLNMNJ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.41
LogP ≤ 5	3.62
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111591342) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCCN1C(=O)c2ccccc2C1=O.I.

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

The InChIKey is AMRHOMBCPLNMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3.HI/c1-3-25-24(26-12-13-29-22(30)19-6-4-5-7-20(19)23(29)31)27-14-18-15-32-21(28-18)17-10-8-16(2)9-11-17;/h4-11,15H,3,12-14H2,1-2H3,(H2,25,26,27);1H.

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

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 559.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111591342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).