4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide

C₁₇H₂₅ClN₄O₂ — CID 110962823

About 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 110962823) has the molecular formula C₁₇H₂₅ClN₄O₂ and a molecular weight of 352.87 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide
• PubChem CID: 110962823
• Molecular Formula: C₁₇H₂₅ClN₄O₂
• Molecular Weight: 352.87 g/mol
• Exact Mass: 352.17
• IUPAC Name: 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide
• SMILES: CCN/C(=N\CCOc1ccc(Cl)cc1)N1CCN(C(C)=O)CC1
• InChI: InChI=1S/C17H25ClN4O2/c1-3-19-17(22-11-9-21(10-12-22)14(2)23)20-8-13-24-16-6-4-15(18)5-7-16/h4-7H,3,8-13H2,1-2H3,(H,19,20)
• InChIKey: QNUTXIKOJDKGLS-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.87
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide?

The IUPAC name of 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide (CID 110962823) is 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide.

What is the SMILES notation for 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide?

The canonical SMILES for 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CCOc1ccc(Cl)cc1)N1CCN(C(C)=O)CC1.

What is the InChIKey of 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide?

The InChIKey is QNUTXIKOJDKGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O2/c1-3-19-17(22-11-9-21(10-12-22)14(2)23)20-8-13-24-16-6-4-15(18)5-7-16/h4-7H,3,8-13H2,1-2H3,(H,19,20).

What are the key properties of 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide?

4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 352.87 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 110962823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110962823 — identifiers, structure, computed properties (public domain)

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