4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C32H34ClN5O — CID 98058706

About 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 98058706) has the molecular formula C32H34ClN5O and a molecular weight of 540.11 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
• PubChem CID: 98058706
• Molecular Formula: C32H34ClN5O
• Molecular Weight: 540.11 g/mol
• Exact Mass: 539.25
• IUPAC Name: 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
• SMILES: Cc1cc(/C=N\NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(C)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C32H34ClN5O/c1-24-20-29(25(2)38(24)31-14-12-30(33)13-15-31)21-34-35-32(39)28-10-8-27(9-11-28)23-37-18-16-36(17-19-37)22-26-6-4-3-5-7-26/h3-15,20-21H,16-19,22-23H2,1-2H3,(H,35,39)/b34-21-
• InChIKey: YMNLDQNPWRMYSR-ZXSNDDASSA-N
• XLogP: 5.83
• TPSA: 52.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 98058706) is 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(C)n1-c1ccc(Cl)cc1.

What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

The InChIKey is YMNLDQNPWRMYSR-ZXSNDDASSA-N. The full InChI is InChI=1S/C32H34ClN5O/c1-24-20-29(25(2)38(24)31-14-12-30(33)13-15-31)21-34-35-32(39)28-10-8-27(9-11-28)23-37-18-16-36(17-19-37)22-26-6-4-3-5-7-26/h3-15,20-21H,16-19,22-23H2,1-2H3,(H,35,39)/b34-21-.

What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 540.11 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 98058706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).