4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide

C21H22N4O — CID 47007350

IUPAC4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C/c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C21H22N4O/c1-21(2,3)18-8-6-17(7-9-18)20(26)24-23-14-16-4-10-19(11-5-16)25-13-12-22-15-25/h4-15H,1-3H3,(H,24,26)/b23-14+
InChIKeyCVUVEYGBFHEGMB-OEAKJJBVSA-N
MW346.43 g/mol
LogP3.93
Rot. Bonds4

About 4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide

4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide (PubChem CID 47007350) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide
PubChem CID47007350
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C/c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C21H22N4O/c1-21(2,3)18-8-6-17(7-9-18)20(26)24-23-14-16-4-10-19(11-5-16)25-13-12-22-15-25/h4-15H,1-3H3,(H,24,26)/b23-14+
InChIKeyCVUVEYGBFHEGMB-OEAKJJBVSA-N
XLogP3.93
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
CID 23778456
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
N-[(E)-pyridin-3-ylmethylideneamino]-4-pyrrol-1-ylbenzamide
CID 6875109
N-[2-(4-chlorophenyl)propan-2-yl]-4-imidazol-1-ylbenzamide
CID 110445434
N-[(E)-hydroxyiminomethyl]-4-imidazol-1-ylbenzamide
CID 135478140
N-[(4-tert-butylphenyl)methylideneamino]-4-ethoxybenzamide
CID 4132757
4-imidazol-1-yl-N-(methoxyiminomethyl)benzamide
CID 135544499
N-[(E)-(4-tert-butylphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 6906719
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 9461147
N-(4-imidazol-1-ylphenyl)-2,2-dimethylpropanamide
CID 37186383
4-imidazol-1-yl-N-propylbenzamide
CID 31533072

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide (CID 47007350) is 4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide is CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide?
The InChIKey is CVUVEYGBFHEGMB-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H22N4O/c1-21(2,3)18-8-6-17(7-9-18)20(26)24-23-14-16-4-10-19(11-5-16)25-13-12-22-15-25/h4-15H,1-3H3,(H,24,26)/b23-14+.
What are the key properties of 4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide?
4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide has a molecular weight of 346.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 47007350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).