2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide

C29H25N5O6 — CID 3587427

About 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide

2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide (PubChem CID 3587427) has the molecular formula C29H25N5O6 and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide
• PubChem CID: 3587427
• Molecular Formula: C29H25N5O6
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.18
• IUPAC Name: 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide
• SMILES: COc1ccc(Cc2nc3ccccc3n2CC(=O)NN=Cc2cc([N+](=O)[O-])c3ccccc3c2O)cc1OC
• InChI: InChI=1S/C29H25N5O6/c1-39-25-12-11-18(13-26(25)40-2)14-27-31-22-9-5-6-10-23(22)33(27)17-28(35)32-30-16-19-15-24(34(37)38)20-7-3-4-8-21(20)29(19)36/h3-13,15-16,36H,14,17H2,1-2H3,(H,32,35)
• InChIKey: FKABKTMPNBBBMZ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 141.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide?

The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide (CID 3587427) is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide is COc1ccc(Cc2nc3ccccc3n2CC(=O)NN=Cc2cc([N+](=O)[O-])c3ccccc3c2O)cc1OC.

What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide?

The InChIKey is FKABKTMPNBBBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O6/c1-39-25-12-11-18(13-26(25)40-2)14-27-31-22-9-5-6-10-23(22)33(27)17-28(35)32-30-16-19-15-24(34(37)38)20-7-3-4-8-21(20)29(19)36/h3-13,15-16,36H,14,17H2,1-2H3,(H,32,35).

What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide?

2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide has a molecular weight of 539.55 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 3587427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).