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

C31H31Cl2N5O — CID 98058689

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

N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide (PubChem CID 98058689) has the molecular formula C31H31Cl2N5O and a molecular weight of 560.53 g/mol. Its IUPAC name is N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 98058689
• Molecular Formula: C31H31Cl2N5O
• Molecular Weight: 560.53 g/mol
• Exact Mass: 559.19
• IUPAC Name: N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
• SMILES: Cc1cc(/C=N\NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c(C)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H31Cl2N5O/c1-22-18-26(23(2)38(22)30-13-12-27(32)19-29(30)33)20-34-35-31(39)25-10-8-24(9-11-25)21-36-14-16-37(17-15-36)28-6-4-3-5-7-28/h3-13,18-20H,14-17,21H2,1-2H3,(H,35,39)/b34-20-
• InChIKey: NYVGGBXFWQBBMS-GXBUFBABSA-N
• XLogP: 6.49
• TPSA: 52.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	6.49
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 N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide (CID 98058689) is N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide.

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

The canonical SMILES for N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide is Cc1cc(/C=N\NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c(C)n1-c1ccc(Cl)cc1Cl.

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

The InChIKey is NYVGGBXFWQBBMS-GXBUFBABSA-N. The full InChI is InChI=1S/C31H31Cl2N5O/c1-22-18-26(23(2)38(22)30-13-12-27(32)19-29(30)33)20-34-35-31(39)25-10-8-24(9-11-25)21-36-14-16-37(17-15-36)28-6-4-3-5-7-28/h3-13,18-20H,14-17,21H2,1-2H3,(H,35,39)/b34-20-.

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

N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide has a molecular weight of 560.53 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 98058689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).