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

C25H24N4O4 — CID 135517208

IUPAC2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(O)cc2)cc1OC
InChIInChI=1S/C25H24N4O4/c1-32-22-12-9-18(13-23(22)33-2)14-24-27-20-5-3-4-6-21(20)29(24)16-25(31)28-26-15-17-7-10-19(30)11-8-17/h3-13,15,30H,14,16H2,1-2H3,(H,28,31)/b26-15+
InChIKeySYDUDAYIUHMYJI-CVKSISIWSA-N
MW444.49 g/mol
LogP3.50
Rot. Bonds8

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

2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135517208) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135517208
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(O)cc2)cc1OC
InChIInChI=1S/C25H24N4O4/c1-32-22-12-9-18(13-23(22)33-2)14-24-27-20-5-3-4-6-21(20)29(24)16-25(31)28-26-15-17-7-10-19(30)11-8-17/h3-13,15,30H,14,16H2,1-2H3,(H,28,31)/b26-15+
InChIKeySYDUDAYIUHMYJI-CVKSISIWSA-N
XLogP3.50
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-Hydroxy-3-methoxybenzyl)-1H-benzimidazol-2-yl]-2-methoxyphenol
CID 617669
N-(3,4-dimethoxybenzyl)-1-ethyl-1H-benzimidazol-2-amine
CID 937788
(E)-3-(1H-benzo[d]imidazol-1-yl)-N'-(3-methoxybenzylidene)propanehydrazide
CID 6889114
(E)-3-(1H-benzo[d]imidazol-1-yl)-N'-(3-methoxybenzylidene)-2-methylpropanehydrazide
CID 9633573
5-[1-(3-hydroxy-4-methoxybenzyl)-1H-benzimidazol-2-yl]-2-methoxyphenol
CID 1072663
(3,4-dimethoxyphenyl)(1-propyl-1H-benzimidazol-2-yl)methanol
CID 2835576
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 5344463
2-Methoxy-4-(1,2,3,4-tetrahydro-[1,2,4]triazino[4,5-a]benzimidazol-1-yl)phenol
CID 60165524
2-[(1-ethyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]acetohydrazide
CID 135517139
2-Methoxy-4-(3-phenylimino-1,7-dihydroimidazo[1,2-a]pyrazin-2-ylidene)-1-cyclohexa-2,5-dienone
CID 5309317
4-{(E)-[2-(1H-benzimidazol-2-yl)hydrazinylidene]methyl}-2-methoxyphenol
CID 135517035
N'-((2-HO-1-Naphthyl)methylene)-2-(2-methyl-1H-benzimidazol-1-YL)acetohydrazide
CID 135679853

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (CID 135517208) is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide is COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(O)cc2)cc1OC.
What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is SYDUDAYIUHMYJI-CVKSISIWSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-32-22-12-9-18(13-23(22)33-2)14-24-27-20-5-3-4-6-21(20)29(24)16-25(31)28-26-15-17-7-10-19(30)11-8-17/h3-13,15,30H,14,16H2,1-2H3,(H,28,31)/b26-15+.
What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 444.49 g/mol, XLogP of 3.50, 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)-(4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135517208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).