4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide

C23H35IN6O3 — CID 110962820

About 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110962820) has the molecular formula C23H35IN6O3 and a molecular weight of 570.48 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110962820
• Molecular Formula: C23H35IN6O3
• Molecular Weight: 570.48 g/mol
• Exact Mass: 570.18
• IUPAC Name: 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)N1CCN(C(C)=O)CC1.I
• InChI: InChI=1S/C23H34N6O3.HI/c1-4-24-23(29-16-14-28(15-17-29)18(2)30)25-13-7-5-6-8-21-26-22(27-32-21)19-9-11-20(31-3)12-10-19;/h9-12H,4-8,13-17H2,1-3H3,(H,24,25);1H
• InChIKey: JRPYJYUJAKUNIW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
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 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide (CID 110962820) is 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)N1CCN(C(C)=O)CC1.I.

What is the InChIKey of 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is JRPYJYUJAKUNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3.HI/c1-4-24-23(29-16-14-28(15-17-29)18(2)30)25-13-7-5-6-8-21-26-22(27-32-21)19-9-11-20(31-3)12-10-19;/h9-12H,4-8,13-17H2,1-3H3,(H,24,25);1H.

What are the key properties of 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide?

4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 570.48 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).