N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide

C23H20N4O3 — CID 110527233

IUPACN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)c(OC)c1
InChIInChI=1S/C23H20N4O3/c1-29-18-10-8-17(21(13-18)30-2)14-24-27-23(28)16-9-11-19-20(12-16)26-22(25-19)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,25,26)(H,27,28)/b24-14+
InChIKeyYJGXOOMKRXERAE-ZVHZXABRSA-N
MW400.44 g/mol
LogP4.01
Rot. Bonds6

About N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide (PubChem CID 110527233) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
PubChem CID110527233
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)c(OC)c1
InChIInChI=1S/C23H20N4O3/c1-29-18-10-8-17(21(13-18)30-2)14-24-27-23(28)16-9-11-19-20(12-16)26-22(25-19)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,25,26)(H,27,28)/b24-14+
InChIKeyYJGXOOMKRXERAE-ZVHZXABRSA-N
XLogP4.01
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 136781359
2-(2-chlorophenyl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527100
N-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527194
2-(4-methoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838451
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 170838403
2-(2-hydroxyphenyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781271
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 6900272
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 136781386
3,4-dichloro-N-[(2,4-dimethoxyphenyl)methylideneamino]benzamide
CID 3367156
2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838447
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527226
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-[(4-methoxybenzoyl)amino]benzamide
CID 6262653

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide (CID 110527233) is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)c(OC)c1.
What is the InChIKey of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The InChIKey is YJGXOOMKRXERAE-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-29-18-10-8-17(21(13-18)30-2)14-24-27-23(28)16-9-11-19-20(12-16)26-22(25-19)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,25,26)(H,27,28)/b24-14+.
What are the key properties of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110527233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).