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

C23H27FIN5O2 — CID 111591534

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

2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111591534) has the molecular formula C23H27FIN5O2 and a molecular weight of 551.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• PubChem CID: 111591534
• Molecular Formula: C23H27FIN5O2
• Molecular Weight: 551.40 g/mol
• Exact Mass: 551.12
• IUPAC Name: 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)Cc1ccc(F)cc1)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C23H26FN5O2.HI/c1-16-3-7-18(8-4-16)22-29-20(15-31-22)14-28-23(25-2)27-12-11-26-21(30)13-17-5-9-19(24)10-6-17;/h3-10,15H,11-14H2,1-2H3,(H,26,30)(H2,25,27,28);1H
• InChIKey: OVHVTKXTEDFSBQ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.40
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111591534) is 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(\NCCNC(=O)Cc1ccc(F)cc1)NCc1coc(-c2ccc(C)cc2)n1.I.

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

The InChIKey is OVHVTKXTEDFSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2.HI/c1-16-3-7-18(8-4-16)22-29-20(15-31-22)14-28-23(25-2)27-12-11-26-21(30)13-17-5-9-19(24)10-6-17;/h3-10,15H,11-14H2,1-2H3,(H,26,30)(H2,25,27,28);1H.

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

2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 551.40 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111591534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).