2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C24H21N5O5 — CID 110526659

IUPAC2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N\NC(=O)c1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C24H21N5O5/c1-33-21-13-22(34-2)20(29(31)32)12-17(21)14-25-28-24(30)16-8-9-18-19(11-16)27-23(26-18)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,26,27)(H,28,30)/b25-14-
InChIKeyUEKUFSKHEGLEMA-QFEZKATASA-N
MW459.46 g/mol
LogP3.84
Rot. Bonds8

About 2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 110526659) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID110526659
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N\NC(=O)c1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C24H21N5O5/c1-33-21-13-22(34-2)20(29(31)32)12-17(21)14-25-28-24(30)16-8-9-18-19(11-16)27-23(26-18)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,26,27)(H,28,30)/b25-14-
InChIKeyUEKUFSKHEGLEMA-QFEZKATASA-N
XLogP3.84
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526503
2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526578
2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 110526559
2-benzyl-N-[(Z)-(2-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526607
2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506679
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
2-benzyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526681
[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 110526655
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525558
2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526685
2-benzyl-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526697

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 110526659) is 2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is COc1cc(OC)c([N+](=O)[O-])cc1/C=N\NC(=O)c1ccc2nc(Cc3ccccc3)[nH]c2c1.
What is the InChIKey of 2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is UEKUFSKHEGLEMA-QFEZKATASA-N. The full InChI is InChI=1S/C24H21N5O5/c1-33-21-13-22(34-2)20(29(31)32)12-17(21)14-25-28-24(30)16-8-9-18-19(11-16)27-23(26-18)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,26,27)(H,28,30)/b25-14-.
What are the key properties of 2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 459.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110526659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).