N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

C21H31FIN5O2 — CID 111594321

About N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (PubChem CID 111594321) has the molecular formula C21H31FIN5O2 and a molecular weight of 531.41 g/mol. Its IUPAC name is N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
• PubChem CID: 111594321
• Molecular Formula: C21H31FIN5O2
• Molecular Weight: 531.41 g/mol
• Exact Mass: 531.15
• IUPAC Name: N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNC(=O)c1ccc(C)c(F)c1.I
• InChI: InChI=1S/C21H30FN5O2.HI/c1-6-23-20(27-13-18-26-12-17(29-18)21(3,4)5)25-10-9-24-19(28)15-8-7-14(2)16(22)11-15;/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,24,28)(H2,23,25,27);1H
• InChIKey: IWTJLOUJWMQLCD-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	3.52
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 N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?

The IUPAC name of N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (CID 111594321) is N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?

The canonical SMILES for N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNC(=O)c1ccc(C)c(F)c1.I.

What is the InChIKey of N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?

The InChIKey is IWTJLOUJWMQLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O2.HI/c1-6-23-20(27-13-18-26-12-17(29-18)21(3,4)5)25-10-9-24-19(28)15-8-7-14(2)16(22)11-15;/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,24,28)(H2,23,25,27);1H.

What are the key properties of N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?

N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide has a molecular weight of 531.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is sourced from PubChem (CID 111594321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).