N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C22H35IN6O3 — CID 111384742

About N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111384742) has the molecular formula C22H35IN6O3 and a molecular weight of 558.47 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111384742
• Molecular Formula: C22H35IN6O3
• Molecular Weight: 558.47 g/mol
• Exact Mass: 558.18
• IUPAC Name: N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
• SMILES: C/N=C(/NCCCCCc1nc(-c2ccc(OC)cc2)no1)NCC(=O)NC(C)(C)C.I
• InChI: InChI=1S/C22H34N6O3.HI/c1-22(2,3)27-18(29)15-25-21(23-4)24-14-8-6-7-9-19-26-20(28-31-19)16-10-12-17(30-5)13-11-16;/h10-13H,6-9,14-15H2,1-5H3,(H,27,29)(H2,23,24,25);1H
• InChIKey: IRYQDZWHJIAOIL-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 113.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111384742) is N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCCCCCc1nc(-c2ccc(OC)cc2)no1)NCC(=O)NC(C)(C)C.I.

What is the InChIKey of N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is IRYQDZWHJIAOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3.HI/c1-22(2,3)27-18(29)15-25-21(23-4)24-14-8-6-7-9-19-26-20(28-31-19)16-10-12-17(30-5)13-11-16;/h10-13H,6-9,14-15H2,1-5H3,(H,27,29)(H2,23,24,25);1H.

What are the key properties of N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 558.47 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111384742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).