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

C21H30IN5O3 — CID 111254112

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

methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254112) has the molecular formula C21H30IN5O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
• PubChem CID: 111254112
• Molecular Formula: C21H30IN5O3
• Molecular Weight: 527.41 g/mol
• Exact Mass: 527.14
• IUPAC Name: methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
• SMILES: CCc1noc(-c2ccc(CCN/C(=N\C)N3CCC(C(=O)OC)CC3)cc2)n1.I
• InChI: InChI=1S/C21H29N5O3.HI/c1-4-18-24-19(29-25-18)16-7-5-15(6-8-16)9-12-23-21(22-2)26-13-10-17(11-14-26)20(27)28-3;/h5-8,17H,4,9-14H2,1-3H3,(H,22,23);1H
• InChIKey: ITLLOVMDNDYBJI-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 92.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
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 methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The IUPAC name of methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254112) is methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

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

The canonical SMILES for methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCc1noc(-c2ccc(CCN/C(=N\C)N3CCC(C(=O)OC)CC3)cc2)n1.I.

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

The InChIKey is ITLLOVMDNDYBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3.HI/c1-4-18-24-19(29-25-18)16-7-5-15(6-8-16)9-12-23-21(22-2)26-13-10-17(11-14-26)20(27)28-3;/h5-8,17H,4,9-14H2,1-3H3,(H,22,23);1H.

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

methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 527.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).