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

C26H26N4O4 — CID 135517067

IUPAC2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(C)cc2O)cc1OC
InChIInChI=1S/C26H26N4O4/c1-17-8-10-19(22(31)12-17)15-27-29-26(32)16-30-21-7-5-4-6-20(21)28-25(30)14-18-9-11-23(33-2)24(13-18)34-3/h4-13,15,31H,14,16H2,1-3H3,(H,29,32)/b27-15+
InChIKeyLIGNYXLMLKPAKC-JFLMPSFJSA-N
MW458.52 g/mol
LogP3.81
Rot. Bonds8

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

2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide (PubChem CID 135517067) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide
PubChem CID135517067
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(C)cc2O)cc1OC
InChIInChI=1S/C26H26N4O4/c1-17-8-10-19(22(31)12-17)15-27-29-26(32)16-30-21-7-5-4-6-20(21)28-25(30)14-18-9-11-23(33-2)24(13-18)34-3/h4-13,15,31H,14,16H2,1-3H3,(H,29,32)/b27-15+
InChIKeyLIGNYXLMLKPAKC-JFLMPSFJSA-N
XLogP3.81
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide (CID 135517067) is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide is COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(C)cc2O)cc1OC.
What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide?
The InChIKey is LIGNYXLMLKPAKC-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-17-8-10-19(22(31)12-17)15-27-29-26(32)16-30-21-7-5-4-6-20(21)28-25(30)14-18-9-11-23(33-2)24(13-18)34-3/h4-13,15,31H,14,16H2,1-3H3,(H,29,32)/b27-15+.
What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide?
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide has a molecular weight of 458.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135517067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).