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

C33H35ClN4O — CID 6176812

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

4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 6176812) has the molecular formula C33H35ClN4O and a molecular weight of 539.12 g/mol. Its IUPAC name is 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
• PubChem CID: 6176812
• Molecular Formula: C33H35ClN4O
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.25
• IUPAC Name: 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
• SMILES: Cc1cc(/C=N\NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c(C)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C33H35ClN4O/c1-24-20-30(25(2)38(24)32-14-12-31(34)13-15-32)22-35-36-33(39)29-10-8-28(9-11-29)23-37-18-16-27(17-19-37)21-26-6-4-3-5-7-26/h3-15,20,22,27H,16-19,21,23H2,1-2H3,(H,36,39)/b35-22-
• InChIKey: UUKYPCAJDNALCR-QHDYCIAZSA-N
• XLogP: 6.97
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 6176812) is 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

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

The canonical SMILES for 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c(C)n1-c1ccc(Cl)cc1.

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

The InChIKey is UUKYPCAJDNALCR-QHDYCIAZSA-N. The full InChI is InChI=1S/C33H35ClN4O/c1-24-20-30(25(2)38(24)32-14-12-31(34)13-15-32)22-35-36-33(39)29-10-8-28(9-11-29)23-37-18-16-27(17-19-37)21-26-6-4-3-5-7-26/h3-15,20,22,27H,16-19,21,23H2,1-2H3,(H,36,39)/b35-22-.

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

4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 539.12 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 6176812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).