ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H26ClIN6O3 — CID 111795937

About ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111795937) has the molecular formula C19H26ClIN6O3 and a molecular weight of 548.81 g/mol. Its IUPAC name is ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111795937
• Molecular Formula: C19H26ClIN6O3
• Molecular Weight: 548.81 g/mol
• Exact Mass: 548.08
• IUPAC Name: ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCOC(=O)N1CCC(N/C(=N/C)NCc2nc(-c3cccc(Cl)c3)no2)CC1.I
• InChI: InChI=1S/C19H25ClN6O3.HI/c1-3-28-19(27)26-9-7-15(8-10-26)23-18(21-2)22-12-16-24-17(25-29-16)13-5-4-6-14(20)11-13;/h4-6,11,15H,3,7-10,12H2,1-2H3,(H2,21,22,23);1H
• InChIKey: ICUGYRLOZAFJMJ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.81
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111795937) is ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCc2nc(-c3cccc(Cl)c3)no2)CC1.I.

What is the InChIKey of ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is ICUGYRLOZAFJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O3.HI/c1-3-28-19(27)26-9-7-15(8-10-26)23-18(21-2)22-12-16-24-17(25-29-16)13-5-4-6-14(20)11-13;/h4-6,11,15H,3,7-10,12H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 548.81 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111795937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).