4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide

C₁₈H₂₇ClN₄O₂ — CID 111493498

About 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 111493498) has the molecular formula C₁₈H₂₇ClN₄O₂ and a molecular weight of 366.89 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide
• PubChem CID: 111493498
• Molecular Formula: C₁₈H₂₇ClN₄O₂
• Molecular Weight: 366.89 g/mol
• Exact Mass: 366.18
• IUPAC Name: 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide
• SMILES: CCN/C(=N\CC(C)Oc1cccc(Cl)c1)N1CCN(C(C)=O)CC1
• InChI: InChI=1S/C18H27ClN4O2/c1-4-20-18(23-10-8-22(9-11-23)15(3)24)21-13-14(2)25-17-7-5-6-16(19)12-17/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,20,21)
• InChIKey: SKICRMCDCJGRAE-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.89
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide?

The IUPAC name of 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide (CID 111493498) is 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide.

What is the SMILES notation for 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide?

The canonical SMILES for 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CC(C)Oc1cccc(Cl)c1)N1CCN(C(C)=O)CC1.

What is the InChIKey of 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide?

The InChIKey is SKICRMCDCJGRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c1-4-20-18(23-10-8-22(9-11-23)15(3)24)21-13-14(2)25-17-7-5-6-16(19)12-17/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,20,21).

What are the key properties of 4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide?

4-acetyl-N'-[2-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 366.89 g/mol, XLogP of 2.24, 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-(3-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 111493498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111493498 — identifiers, structure, computed properties (public domain)

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