2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C23H19N5O4 — CID 110526578

IUPAC2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4cccc([N+](=O)[O-])c4)cc3[nH]2)cc1
InChIInChI=1S/C23H19N5O4/c1-32-19-8-5-15(6-9-19)12-22-25-20-10-7-17(13-21(20)26-22)23(29)27-24-14-16-3-2-4-18(11-16)28(30)31/h2-11,13-14H,12H2,1H3,(H,25,26)(H,27,29)/b24-14-
InChIKeyMZOAGMXFYSIGRJ-OYKKKHCWSA-N
MW429.44 g/mol
LogP3.83
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 110526578) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID110526578
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4cccc([N+](=O)[O-])c4)cc3[nH]2)cc1
InChIInChI=1S/C23H19N5O4/c1-32-19-8-5-15(6-9-19)12-22-25-20-10-7-17(13-21(20)26-22)23(29)27-24-14-16-3-2-4-18(11-16)28(30)31/h2-11,13-14H,12H2,1H3,(H,25,26)(H,27,29)/b24-14-
InChIKeyMZOAGMXFYSIGRJ-OYKKKHCWSA-N
XLogP3.83
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526516
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526503
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110526518
2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526507
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526550
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 110526559
2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526659
[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 110526655
2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527094
4-methoxy-N-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4998778

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 110526578) is 2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4cccc([N+](=O)[O-])c4)cc3[nH]2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is MZOAGMXFYSIGRJ-OYKKKHCWSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-32-19-8-5-15(6-9-19)12-22-25-20-10-7-17(13-21(20)26-22)23(29)27-24-14-16-3-2-4-18(11-16)28(30)31/h2-11,13-14H,12H2,1H3,(H,25,26)(H,27,29)/b24-14-.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110526578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).