4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C23H37IN6O — CID 111238358

About 4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide

4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111238358) has the molecular formula C23H37IN6O and a molecular weight of 540.49 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111238358
• Molecular Formula: C23H37IN6O
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.21
• IUPAC Name: 4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCc1nc(C(C)C)no1)N1CCN(c2cccc(C)c2C)CC1.I
• InChI: InChI=1S/C23H36N6O.HI/c1-6-24-23(25-12-8-11-21-26-22(17(2)3)27-30-21)29-15-13-28(14-16-29)20-10-7-9-18(4)19(20)5;/h7,9-10,17H,6,8,11-16H2,1-5H3,(H,24,25);1H
• InChIKey: BHJSPLQQXXRVBW-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 69.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111238358) is 4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1nc(C(C)C)no1)N1CCN(c2cccc(C)c2C)CC1.I.

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

The InChIKey is BHJSPLQQXXRVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.HI/c1-6-24-23(25-12-8-11-21-26-22(17(2)3)27-30-21)29-15-13-28(14-16-29)20-10-7-9-18(4)19(20)5;/h7,9-10,17H,6,8,11-16H2,1-5H3,(H,24,25);1H.

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

4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111238358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).