N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide

C31H33N5O3 — CID 4887385

About N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide

N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide (PubChem CID 4887385) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
• PubChem CID: 4887385
• Molecular Formula: C31H33N5O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.26
• IUPAC Name: N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
• SMILES: Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)CC5OC(=O)c6ccccc65)ccc4n3C)CC2)cc1
• InChI: InChI=1S/C31H33N5O3/c1-21-7-10-23(11-8-21)36-17-15-35(16-18-36)14-13-29-33-26-19-22(9-12-27(26)34(29)2)32-30(37)20-28-24-5-3-4-6-25(24)31(38)39-28/h3-12,19,28H,13-18,20H2,1-2H3,(H,32,37)
• InChIKey: ILBYVHOFTJRKMO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide?

The IUPAC name of N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide (CID 4887385) is N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide.

What is the SMILES notation for N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide?

The canonical SMILES for N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide is Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)CC5OC(=O)c6ccccc65)ccc4n3C)CC2)cc1.

What is the InChIKey of N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide?

The InChIKey is ILBYVHOFTJRKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-21-7-10-23(11-8-21)36-17-15-35(16-18-36)14-13-29-33-26-19-22(9-12-27(26)34(29)2)32-30(37)20-28-24-5-3-4-6-25(24)31(38)39-28/h3-12,19,28H,13-18,20H2,1-2H3,(H,32,37).

What are the key properties of N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide?

N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide has a molecular weight of 523.64 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide is sourced from PubChem (CID 4887385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).