ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C18H25F3IN5O3 — CID 111164086

About ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164086) has the molecular formula C18H25F3IN5O3 and a molecular weight of 543.33 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• PubChem CID: 111164086
• Molecular Formula: C18H25F3IN5O3
• Molecular Weight: 543.33 g/mol
• Exact Mass: 543.10
• IUPAC Name: ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CCN(C(=O)OCC)CC1.I
• InChI: InChI=1S/C18H24F3N5O3.HI/c1-3-22-17(25-7-9-26(10-8-25)18(28)29-4-2)23-11-14(27)24-13-6-5-12(19)15(20)16(13)21;/h5-6H,3-4,7-11H2,1-2H3,(H,22,23)(H,24,27);1H
• InChIKey: PZJGHMJIYJIGRZ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.33
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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 ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164086) is ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CCN(C(=O)OCC)CC1.I.

What is the InChIKey of ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The InChIKey is PZJGHMJIYJIGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O3.HI/c1-3-22-17(25-7-9-26(10-8-25)18(28)29-4-2)23-11-14(27)24-13-6-5-12(19)15(20)16(13)21;/h5-6H,3-4,7-11H2,1-2H3,(H,22,23)(H,24,27);1H.

What are the key properties of ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 543.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).