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

C₂₁H₃₅N₅O — CID 110963417

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

4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 110963417) has the molecular formula C₂₁H₃₅N₅O and a molecular weight of 373.55 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide
• PubChem CID: 110963417
• Molecular Formula: C₂₁H₃₅N₅O
• Molecular Weight: 373.55 g/mol
• Exact Mass: 373.28
• IUPAC Name: 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide
• SMILES: CCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N1CCN(C(C)=O)CC1
• InChI: InChI=1S/C21H35N5O/c1-6-18-8-10-19(11-9-18)20(24(4)5)16-23-21(22-7-2)26-14-12-25(13-15-26)17(3)27/h8-11,20H,6-7,12-16H2,1-5H3,(H,22,23)
• InChIKey: LAAKQOCLKVATQM-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.55
LogP ≤ 5	1.98
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-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide?

The IUPAC name of 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide (CID 110963417) is 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide.

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

The canonical SMILES for 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N1CCN(C(C)=O)CC1.

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

The InChIKey is LAAKQOCLKVATQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-6-18-8-10-19(11-9-18)20(24(4)5)16-23-21(22-7-2)26-14-12-25(13-15-26)17(3)27/h8-11,20H,6-7,12-16H2,1-5H3,(H,22,23).

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

4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 373.55 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 110963417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110963417 — identifiers, structure, computed properties (public domain)

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