N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide

C21H16BrN5O — CID 5230324

IUPACN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
SMILESOc1ccc(Br)cc1C=NN/C(=N\c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H16BrN5O/c22-15-10-11-19(28)14(12-15)13-23-27-21(24-16-6-2-1-3-7-16)20-25-17-8-4-5-9-18(17)26-20/h1-13,28H,(H,24,27)(H,25,26)
InChIKeyGAQCMIVWQXBHKL-UHFFFAOYSA-N
MW434.30 g/mol
LogP4.73
Rot. Bonds4

About N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide (PubChem CID 5230324) has the molecular formula C21H16BrN5O and a molecular weight of 434.30 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
PubChem CID5230324
Molecular FormulaC21H16BrN5O
Molecular Weight434.30 g/mol
Exact Mass433.05
IUPAC NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
SMILESOc1ccc(Br)cc1C=NN/C(=N\c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H16BrN5O/c22-15-10-11-19(28)14(12-15)13-23-27-21(24-16-6-2-1-3-7-16)20-25-17-8-4-5-9-18(17)26-20/h1-13,28H,(H,24,27)(H,25,26)
InChIKeyGAQCMIVWQXBHKL-UHFFFAOYSA-N
XLogP4.73
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135602538
N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135602566
N-[(4-hydroxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230869
N-[(Z)-(2-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 135659542
N-[(4-butoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 5230333
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135659530
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(4-ethoxyphenyl)pyridine-2-carboximidamide
CID 5229220
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-pyridin-2-ylpyridine-2-carboximidamide
CID 135411868
2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-bromophenol
CID 5140596
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230876
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 135785158
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135549826

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
The IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide (CID 5230324) is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
The canonical SMILES for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide is Oc1ccc(Br)cc1C=NN/C(=N\c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
The InChIKey is GAQCMIVWQXBHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O/c22-15-10-11-19(28)14(12-15)13-23-27-21(24-16-6-2-1-3-7-16)20-25-17-8-4-5-9-18(17)26-20/h1-13,28H,(H,24,27)(H,25,26).
What are the key properties of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide has a molecular weight of 434.30 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide is sourced from PubChem (CID 5230324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).