3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide

C22H27N3O4 — CID 139795331

IUPAC3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1cc(C(=O)NN=Cc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27N3O4/c1-21(2,3)17-11-15(12-18(19(17)26)22(4,5)6)20(27)24-23-13-14-7-9-16(10-8-14)25(28)29/h7-13,26H,1-6H3,(H,24,27)
InChIKeyCMUBQTXJDIUCDD-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.66
Rot. Bonds4

About 3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide

3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 139795331) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide
PubChem CID139795331
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1cc(C(=O)NN=Cc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27N3O4/c1-21(2,3)17-11-15(12-18(19(17)26)22(4,5)6)20(27)24-23-13-14-7-9-16(10-8-14)25(28)29/h7-13,26H,1-6H3,(H,24,27)
InChIKeyCMUBQTXJDIUCDD-UHFFFAOYSA-N
XLogP4.66
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 135437571
N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-nitrobenzamide
CID 136832455
N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090053
4-hydroxy-3-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 71537756
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
4-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 136767804
N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 6869209
N-[(Z)-(4-cyanophenyl)methylideneamino]-4-nitrobenzamide
CID 5373177
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135420166
3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide
CID 2185358
2-(2-tert-butylphenoxy)-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 19165090
3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 139795288

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide (CID 139795331) is 3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide is CC(C)(C)c1cc(C(=O)NN=Cc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is CMUBQTXJDIUCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-21(2,3)17-11-15(12-18(19(17)26)22(4,5)6)20(27)24-23-13-14-7-9-16(10-8-14)25(28)29/h7-13,26H,1-6H3,(H,24,27).
What are the key properties of 3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide?
3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 397.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 139795331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).