3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide

C28H33N3O2 — CID 3506052

IUPAC3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1cc(C=NNC(=O)c2cccc(Nc3ccccc3)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H33N3O2/c1-27(2,3)23-15-19(16-24(25(23)32)28(4,5)6)18-29-31-26(33)20-11-10-14-22(17-20)30-21-12-8-7-9-13-21/h7-18,30,32H,1-6H3,(H,31,33)
InChIKeyOGKTZKYRDRRVMZ-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.49
Rot. Bonds5

About 3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide

3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 3506052) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
PubChem CID3506052
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1cc(C=NNC(=O)c2cccc(Nc3ccccc3)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H33N3O2/c1-27(2,3)23-15-19(16-24(25(23)32)28(4,5)6)18-29-31-26(33)20-11-10-14-22(17-20)30-21-12-8-7-9-13-21/h7-18,30,32H,1-6H3,(H,31,33)
InChIKeyOGKTZKYRDRRVMZ-UHFFFAOYSA-N
XLogP6.49
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
4-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 136767804
3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137034772
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136712141
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 136794022
3-benzamido-N-[(E)-benzylideneamino]benzamide
CID 56690708
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136786095
N-[(E)-benzylideneamino]-3-hydroxybenzamide
CID 6869110
3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 135437725
4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
3-acetamido-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 3877269

Frequently Asked Questions

What is the IUPAC name of 3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide (CID 3506052) is 3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide is CC(C)(C)c1cc(C=NNC(=O)c2cccc(Nc3ccccc3)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is OGKTZKYRDRRVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-27(2,3)23-15-19(16-24(25(23)32)28(4,5)6)18-29-31-26(33)20-11-10-14-22(17-20)30-21-12-8-7-9-13-21/h7-18,30,32H,1-6H3,(H,31,33).
What are the key properties of 3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide?
3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 443.59 g/mol, XLogP of 6.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 3506052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).