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

C31H32ClN5O — CID 5094627

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

N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide (PubChem CID 5094627) has the molecular formula C31H32ClN5O and a molecular weight of 526.08 g/mol. Its IUPAC name is N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 5094627
• Molecular Formula: C31H32ClN5O
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
• SMILES: Cc1cc(C=NNC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c(C)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C31H32ClN5O/c1-23-19-27(24(2)37(23)30-10-6-7-28(32)20-30)21-33-34-31(38)26-13-11-25(12-14-26)22-35-15-17-36(18-16-35)29-8-4-3-5-9-29/h3-14,19-21H,15-18,22H2,1-2H3,(H,34,38)
• InChIKey: CUBLPPDMQMKMQD-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 52.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.08
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 N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide (CID 5094627) is N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide.

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

The canonical SMILES for N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide is Cc1cc(C=NNC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c(C)n1-c1cccc(Cl)c1.

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

The InChIKey is CUBLPPDMQMKMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O/c1-23-19-27(24(2)37(23)30-10-6-7-28(32)20-30)21-33-34-31(38)26-13-11-25(12-14-26)22-35-15-17-36(18-16-35)29-8-4-3-5-9-29/h3-14,19-21H,15-18,22H2,1-2H3,(H,34,38).

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

N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide has a molecular weight of 526.08 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 5094627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).