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

C18H24ClIN6O3 — CID 111814961

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

ethyl 4-[[N'-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111814961) has the molecular formula C18H24ClIN6O3 and a molecular weight of 534.79 g/mol. Its IUPAC name is ethyl 4-[[N'-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N'-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111814961
• Molecular Formula: C18H24ClIN6O3
• Molecular Weight: 534.79 g/mol
• Exact Mass: 534.06
• IUPAC Name: ethyl 4-[[N'-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCOC(=O)N1CCC(N/C(N)=N/Cc2nc(-c3cccc(Cl)c3)no2)CC1.I
• InChI: InChI=1S/C18H23ClN6O3.HI/c1-2-27-18(26)25-8-6-14(7-9-25)22-17(20)21-11-15-23-16(24-28-15)12-4-3-5-13(19)10-12;/h3-5,10,14H,2,6-9,11H2,1H3,(H3,20,21,22);1H
• InChIKey: MFSARKVAARCPSD-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.79
LogP ≤ 5	3.03
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]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N'-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111814961) is ethyl 4-[[N'-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

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

The canonical SMILES for ethyl 4-[[N'-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/Cc2nc(-c3cccc(Cl)c3)no2)CC1.I.

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

The InChIKey is MFSARKVAARCPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O3.HI/c1-2-27-18(26)25-8-6-14(7-9-25)22-17(20)21-11-15-23-16(24-28-15)12-4-3-5-13(19)10-12;/h3-5,10,14H,2,6-9,11H2,1H3,(H3,20,21,22);1H.

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

ethyl 4-[[N'-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 534.79 g/mol, XLogP of 3.03, 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]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111814961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).