3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C21H24IN5O2 — CID 111591718

About 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111591718) has the molecular formula C21H24IN5O2 and a molecular weight of 505.36 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111591718
• Molecular Formula: C21H24IN5O2
• Molecular Weight: 505.36 g/mol
• Exact Mass: 505.10
• IUPAC Name: 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: C/N=C(/NCc1cccc(C(N)=O)c1)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C21H23N5O2.HI/c1-14-6-8-16(9-7-14)20-26-18(13-28-20)12-25-21(23-2)24-11-15-4-3-5-17(10-15)19(22)27;/h3-10,13H,11-12H2,1-2H3,(H2,22,27)(H2,23,24,25);1H
• InChIKey: DXTXGPBETKEZAB-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 105.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.36
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
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 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111591718) is 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1cccc(C(N)=O)c1)NCc1coc(-c2ccc(C)cc2)n1.I.

What is the InChIKey of 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is DXTXGPBETKEZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.HI/c1-14-6-8-16(9-7-14)20-26-18(13-28-20)12-25-21(23-2)24-11-15-4-3-5-17(10-15)19(22)27;/h3-10,13H,11-12H2,1-2H3,(H2,22,27)(H2,23,24,25);1H.

What are the key properties of 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 505.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111591718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).