4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide

C21H26N2O — CID 5340718

IUPAC4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1C
InChIInChI=1S/C21H26N2O/c1-14-7-12-19(15(2)13-14)16(3)22-23-20(24)17-8-10-18(11-9-17)21(4,5)6/h7-13H,1-6H3,(H,23,24)/b22-16+
InChIKeyXSIULOVETRXBOT-CJLVFECKSA-N
MW322.45 g/mol
LogP4.75
Rot. Bonds3

About 4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide

4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide (PubChem CID 5340718) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide
PubChem CID5340718
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1C
InChIInChI=1S/C21H26N2O/c1-14-7-12-19(15(2)13-14)16(3)22-23-20(24)17-8-10-18(11-9-17)21(4,5)6/h7-13H,1-6H3,(H,23,24)/b22-16+
InChIKeyXSIULOVETRXBOT-CJLVFECKSA-N
XLogP4.75
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide (CID 5340718) is 4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1C.
What is the InChIKey of 4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide?
The InChIKey is XSIULOVETRXBOT-CJLVFECKSA-N. The full InChI is InChI=1S/C21H26N2O/c1-14-7-12-19(15(2)13-14)16(3)22-23-20(24)17-8-10-18(11-9-17)21(4,5)6/h7-13H,1-6H3,(H,23,24)/b22-16+.
What are the key properties of 4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide?
4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide has a molecular weight of 322.45 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide is sourced from PubChem (CID 5340718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).