4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide

C17H19N3O — CID 5334348

IUPAC4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C/c2ccccn2)cc1
InChIInChI=1S/C17H19N3O/c1-17(2,3)14-9-7-13(8-10-14)16(21)20-19-12-15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21)/b19-12+
InChIKeyQHQWMZSDTJJVKT-XDHOZWIPSA-N
MW281.36 g/mol
LogP3.14
Rot. Bonds3

About 4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide

4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide (PubChem CID 5334348) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
PubChem CID5334348
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C/c2ccccn2)cc1
InChIInChI=1S/C17H19N3O/c1-17(2,3)14-9-7-13(8-10-14)16(21)20-19-12-15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21)/b19-12+
InChIKeyQHQWMZSDTJJVKT-XDHOZWIPSA-N
XLogP3.14
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide (CID 5334348) is 4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide is CC(C)(C)c1ccc(C(=O)N/N=C/c2ccccn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
The InChIKey is QHQWMZSDTJJVKT-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H19N3O/c1-17(2,3)14-9-7-13(8-10-14)16(21)20-19-12-15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21)/b19-12+.
What are the key properties of 4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide has a molecular weight of 281.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 5334348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).