4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H23ClIN5O — CID 111809309

About 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111809309) has the molecular formula C21H23ClIN5O and a molecular weight of 523.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111809309
• Molecular Formula: C21H23ClIN5O
• Molecular Weight: 523.81 g/mol
• Exact Mass: 523.06
• IUPAC Name: 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\Cc1coc(-c2ccccc2)n1)N1CCN(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C21H22ClN5O.HI/c22-17-6-8-19(9-7-17)26-10-12-27(13-11-26)21(23)24-14-18-15-28-20(25-18)16-4-2-1-3-5-16;/h1-9,15H,10-14H2,(H2,23,24);1H
• InChIKey: HOWSHQVBBPEPHL-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 70.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.81
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111809309) is 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1coc(-c2ccccc2)n1)N1CCN(c2ccc(Cl)cc2)CC1.

What is the InChIKey of 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is HOWSHQVBBPEPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O.HI/c22-17-6-8-19(9-7-17)26-10-12-27(13-11-26)21(23)24-14-18-15-28-20(25-18)16-4-2-1-3-5-16;/h1-9,15H,10-14H2,(H2,23,24);1H.

What are the key properties of 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 523.81 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111809309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).