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

C22H25FIN5O2 — CID 111553684

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

2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111553684) has the molecular formula C22H25FIN5O2 and a molecular weight of 537.38 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• PubChem CID: 111553684
• Molecular Formula: C22H25FIN5O2
• Molecular Weight: 537.38 g/mol
• Exact Mass: 537.10
• IUPAC Name: 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
• SMILES: C/N=C(/NCCNC(=O)Cc1cccc(F)c1)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C22H24FN5O2.HI/c1-24-22(26-11-10-25-20(29)13-16-6-5-9-18(23)12-16)27-14-19-15-30-21(28-19)17-7-3-2-4-8-17;/h2-9,12,15H,10-11,13-14H2,1H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: UEISXLOFILWGRI-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.38
LogP ≤ 5	3.12
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-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?

The IUPAC name of 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111553684) is 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

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

The canonical SMILES for 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(/NCCNC(=O)Cc1cccc(F)c1)NCc1coc(-c2ccccc2)n1.I.

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

The InChIKey is UEISXLOFILWGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2.HI/c1-24-22(26-11-10-25-20(29)13-16-6-5-9-18(23)12-16)27-14-19-15-30-21(28-19)17-7-3-2-4-8-17;/h2-9,12,15H,10-11,13-14H2,1H3,(H,25,29)(H2,24,26,27);1H.

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

2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 537.38 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111553684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).