N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

C20H30FIN6O — CID 111952156

About N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (PubChem CID 111952156) has the molecular formula C20H30FIN6O and a molecular weight of 516.40 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
• PubChem CID: 111952156
• Molecular Formula: C20H30FIN6O
• Molecular Weight: 516.40 g/mol
• Exact Mass: 516.15
• IUPAC Name: N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1c(C)nn(C)c1C)NCCNC(=O)c1ccc(C)c(F)c1.I
• InChI: InChI=1S/C20H29FN6O.HI/c1-6-22-20(25-12-17-14(3)26-27(5)15(17)4)24-10-9-23-19(28)16-8-7-13(2)18(21)11-16;/h7-8,11H,6,9-10,12H2,1-5H3,(H,23,28)(H2,22,24,25);1H
• InChIKey: ZXFSTODJMABRIF-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 83.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	2.59
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-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (CID 111952156) is N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCNC(=O)c1ccc(C)c(F)c1.I.

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

The InChIKey is ZXFSTODJMABRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O.HI/c1-6-22-20(25-12-17-14(3)26-27(5)15(17)4)24-10-9-23-19(28)16-8-7-13(2)18(21)11-16;/h7-8,11H,6,9-10,12H2,1-5H3,(H,23,28)(H2,22,24,25);1H.

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

N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide has a molecular weight of 516.40 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is sourced from PubChem (CID 111952156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).