N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide

C21H17N5O — CID 135602538

IUPACN-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
SMILESOc1cccc(/C=N/N/C(=N\c2ccccc2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C21H17N5O/c27-17-10-6-7-15(13-17)14-22-26-21(23-16-8-2-1-3-9-16)20-24-18-11-4-5-12-19(18)25-20/h1-14,27H,(H,23,26)(H,24,25)/b22-14+
InChIKeyAEQFLGNXIXKLET-HYARGMPZSA-N
MW355.40 g/mol
LogP3.97
Rot. Bonds4

About N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide

N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide (PubChem CID 135602538) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
PubChem CID135602538
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC NameN-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
SMILESOc1cccc(/C=N/N/C(=N\c2ccccc2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C21H17N5O/c27-17-10-6-7-15(13-17)14-22-26-21(23-16-8-2-1-3-9-16)20-24-18-11-4-5-12-19(18)25-20/h1-14,27H,(H,23,26)(H,24,25)/b22-14+
InChIKeyAEQFLGNXIXKLET-HYARGMPZSA-N
XLogP3.97
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(4-hydroxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230869
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135659530
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 5230324
N-[(4-butoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 5230333
N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135602566
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
N-[(Z)-(2-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 135659542
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230861
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230876
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
N'-(4-ethoxyphenyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-2-carboximidamide
CID 9179444
N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide
CID 5231004

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
The IUPAC name of N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide (CID 135602538) is N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide.
What is the SMILES notation for N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
The canonical SMILES for N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide is Oc1cccc(/C=N/N/C(=N\c2ccccc2)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
The InChIKey is AEQFLGNXIXKLET-HYARGMPZSA-N. The full InChI is InChI=1S/C21H17N5O/c27-17-10-6-7-15(13-17)14-22-26-21(23-16-8-2-1-3-9-16)20-24-18-11-4-5-12-19(18)25-20/h1-14,27H,(H,23,26)(H,24,25)/b22-14+.
What are the key properties of N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide?
N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide has a molecular weight of 355.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide is sourced from PubChem (CID 135602538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).