4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide

C₂₅H₂₈N₄O — CID 139916941

About 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide

4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide (PubChem CID 139916941) has the molecular formula C₂₅H₂₈N₄O and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide
• PubChem CID: 139916941
• Molecular Formula: C₂₅H₂₈N₄O
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.23
• IUPAC Name: 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide
• SMILES: CN(C(=O)c1ccc(N)cc1)c1ccccc1N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C25H28N4O/c1-27(25(30)21-11-13-22(26)14-12-21)23-9-5-6-10-24(23)29-17-15-28(16-18-29)19-20-7-3-2-4-8-20/h2-14H,15-19,26H2,1H3
• InChIKey: BSCWTLUTOLAWRJ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 52.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide?

The IUPAC name of 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide (CID 139916941) is 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide.

What is the SMILES notation for 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide?

The canonical SMILES for 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide is CN(C(=O)c1ccc(N)cc1)c1ccccc1N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide?

The InChIKey is BSCWTLUTOLAWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-27(25(30)21-11-13-22(26)14-12-21)23-9-5-6-10-24(23)29-17-15-28(16-18-29)19-20-7-3-2-4-8-20/h2-14H,15-19,26H2,1H3.

What are the key properties of 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide?

4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide has a molecular weight of 400.53 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 139916941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139916941 — identifiers, structure, computed properties (public domain)

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