N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C19H27FIN5O2 — CID 111382972

About N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111382972) has the molecular formula C19H27FIN5O2 and a molecular weight of 503.36 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111382972
• Molecular Formula: C19H27FIN5O2
• Molecular Weight: 503.36 g/mol
• Exact Mass: 503.12
• IUPAC Name: N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
• SMILES: C/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCC(=O)NC(C)(C)C.I
• InChI: InChI=1S/C19H26FN5O2.HI/c1-19(2,3)25-16(26)11-23-18(21-4)22-10-9-15-12-27-17(24-15)13-5-7-14(20)8-6-13;/h5-8,12H,9-11H2,1-4H3,(H,25,26)(H2,21,22,23);1H
• InChIKey: FULIQESYFXYBNW-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.36
LogP ≤ 5	2.72
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 N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111382972) is N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

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

The canonical SMILES for N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCC(=O)NC(C)(C)C.I.

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

The InChIKey is FULIQESYFXYBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O2.HI/c1-19(2,3)25-16(26)11-23-18(21-4)22-10-9-15-12-27-17(24-15)13-5-7-14(20)8-6-13;/h5-8,12H,9-11H2,1-4H3,(H,25,26)(H2,21,22,23);1H.

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

N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 503.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111382972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).