2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

C29H28N6O4 — CID 135650533

About 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (PubChem CID 135650533) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
• PubChem CID: 135650533
• Molecular Formula: C29H28N6O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.22
• IUPAC Name: 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
• SMILES: COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
• InChI: InChI=1S/C29H28N6O4/c1-19-22(29(37)35(33-19)21-9-5-4-6-10-21)17-30-32-28(36)18-34-24-12-8-7-11-23(24)31-27(34)16-20-13-14-25(38-2)26(15-20)39-3/h4-15,17,33H,16,18H2,1-3H3,(H,32,36)/b30-17+
• InChIKey: FVWCTVMYHAYDTJ-OCSSWDANSA-N
• XLogP: 3.58
• TPSA: 115.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?

The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (CID 135650533) is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC.

What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?

The InChIKey is FVWCTVMYHAYDTJ-OCSSWDANSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-19-22(29(37)35(33-19)21-9-5-4-6-10-21)17-30-32-28(36)18-34-24-12-8-7-11-23(24)31-27(34)16-20-13-14-25(38-2)26(15-20)39-3/h4-15,17,33H,16,18H2,1-3H3,(H,32,36)/b30-17+.

What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?

2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 524.58 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 135650533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).