4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide

C18H21N3O — CID 5416363

IUPAC4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1
InChIInChI=1S/C18H21N3O/c1-13(16-7-5-6-12-19-16)20-21-17(22)14-8-10-15(11-9-14)18(2,3)4/h5-12H,1-4H3,(H,21,22)/b20-13-
InChIKeyGSRBRNVBHRBNOC-MOSHPQCFSA-N
MW295.39 g/mol
LogP3.53
Rot. Bonds3

About 4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide

4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide (PubChem CID 5416363) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
PubChem CID5416363
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1
InChIInChI=1S/C18H21N3O/c1-13(16-7-5-6-12-19-16)20-21-17(22)14-8-10-15(11-9-14)18(2,3)4/h5-12H,1-4H3,(H,21,22)/b20-13-
InChIKeyGSRBRNVBHRBNOC-MOSHPQCFSA-N
XLogP3.53
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.53
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-[(Z)-1-pyridin-2-ylethylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide (CID 5416363) is 4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide is C/C(=N/NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1.
What is the InChIKey of 4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide?
The InChIKey is GSRBRNVBHRBNOC-MOSHPQCFSA-N. The full InChI is InChI=1S/C18H21N3O/c1-13(16-7-5-6-12-19-16)20-21-17(22)14-8-10-15(11-9-14)18(2,3)4/h5-12H,1-4H3,(H,21,22)/b20-13-.
What are the key properties of 4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide?
4-tert-butyl-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide has a molecular weight of 295.39 g/mol, XLogP of 3.53, 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-[(Z)-1-pyridin-2-ylethylideneamino]benzamide is sourced from PubChem (CID 5416363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).