N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide

C24H22N4O5 — CID 136781193

IUPACN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4ccc(O)c(O)c4)cc3[nH]2)cc1OC
InChIInChI=1S/C24H22N4O5/c1-32-21-8-4-14(10-22(21)33-2)11-23-26-17-6-5-16(12-18(17)27-23)24(31)28-25-13-15-3-7-19(29)20(30)9-15/h3-10,12-13,29-30H,11H2,1-2H3,(H,26,27)(H,28,31)/b25-13-
InChIKeyRNELMXUNAFDWKS-MXAYSNPKSA-N
MW446.46 g/mol
LogP3.35
Rot. Bonds7

About N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 136781193) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
PubChem CID136781193
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4ccc(O)c(O)c4)cc3[nH]2)cc1OC
InChIInChI=1S/C24H22N4O5/c1-32-21-8-4-14(10-22(21)33-2)11-23-26-17-6-5-16(12-18(17)27-23)24(31)28-25-13-15-3-7-19(29)20(30)9-15/h3-10,12-13,29-30H,11H2,1-2H3,(H,26,27)(H,28,31)/b25-13-
InChIKeyRNELMXUNAFDWKS-MXAYSNPKSA-N
XLogP3.35
TPSA129.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526507
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-[(4-methoxyphenyl)methyl]-N-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526550
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 170838403
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526516
2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526578
2-benzyl-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526697
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
2-(2-hydroxyphenyl)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781283

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide (CID 136781193) is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4ccc(O)c(O)c4)cc3[nH]2)cc1OC.
What is the InChIKey of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is RNELMXUNAFDWKS-MXAYSNPKSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-32-21-8-4-14(10-22(21)33-2)11-23-26-17-6-5-16(12-18(17)27-23)24(31)28-25-13-15-3-7-19(29)20(30)9-15/h3-10,12-13,29-30H,11H2,1-2H3,(H,26,27)(H,28,31)/b25-13-.
What are the key properties of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide?
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 446.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 136781193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).