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

C22H26IN5O3 — CID 111986510

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

2-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111986510) has the molecular formula C22H26IN5O3 and a molecular weight of 535.39 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111986510
• Molecular Formula: C22H26IN5O3
• Molecular Weight: 535.39 g/mol
• Exact Mass: 535.11
• IUPAC Name: 2-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• SMILES: C/N=C(/NCc1cccc(OCC(N)=O)c1)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C22H25N5O3.HI/c1-15-6-8-17(9-7-15)21-27-18(13-30-21)12-26-22(24-2)25-11-16-4-3-5-19(10-16)29-14-20(23)28;/h3-10,13H,11-12,14H2,1-2H3,(H2,23,28)(H2,24,25,26);1H
• InChIKey: ZRXWAZJNIWYRRF-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 114.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
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 2-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of 2-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111986510) is 2-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

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

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

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

The InChIKey is ZRXWAZJNIWYRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.HI/c1-15-6-8-17(9-7-15)21-27-18(13-30-21)12-26-22(24-2)25-11-16-4-3-5-19(10-16)29-14-20(23)28;/h3-10,13H,11-12,14H2,1-2H3,(H2,23,28)(H2,24,25,26);1H.

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

2-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 535.39 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111986510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).