2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide

C21H25N3O2 — CID 56693956

IUPAC2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)c1ccccc1C
InChIInChI=1S/C21H25N3O2/c1-13-10-15(3)20(16(4)11-13)22-19(25)12-17(5)23-24-21(26)18-9-7-6-8-14(18)2/h6-11H,12H2,1-5H3,(H,22,25)(H,24,26)/b23-17+
InChIKeyZWSMKIOJRAOYQT-HAVVHWLPSA-N
MW351.45 g/mol
LogP4.05
Rot. Bonds5

About 2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide

2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide (PubChem CID 56693956) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
PubChem CID56693956
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)c1ccccc1C
InChIInChI=1S/C21H25N3O2/c1-13-10-15(3)20(16(4)11-13)22-19(25)12-17(5)23-24-21(26)18-9-7-6-8-14(18)2/h6-11H,12H2,1-5H3,(H,22,25)(H,24,26)/b23-17+
InChIKeyZWSMKIOJRAOYQT-HAVVHWLPSA-N
XLogP4.05
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
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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Related Compounds

2,4-dihydroxy-N-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 5372359
4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 46501048
2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 3974829
N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 46502643
N-[(Z)-[4-(butan-2-ylamino)-4-oxobutan-2-ylidene]amino]-2-methylbenzamide
CID 46501812
N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 46501561
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 6051954
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589
2-methyl-N-[1-[4-[C-methyl-N-[(2-methylbenzoyl)amino]carbonimidoyl]phenyl]ethylideneamino]benzamide
CID 6792340
2-methyl-N-[(E)-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-ylidene]amino]benzamide
CID 171979285
2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 2889180

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
The IUPAC name of 2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide (CID 56693956) is 2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
The canonical SMILES for 2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide is C/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)c1ccccc1C.
What is the InChIKey of 2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
The InChIKey is ZWSMKIOJRAOYQT-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13-10-15(3)20(16(4)11-13)22-19(25)12-17(5)23-24-21(26)18-9-7-6-8-14(18)2/h6-11H,12H2,1-5H3,(H,22,25)(H,24,26)/b23-17+.
What are the key properties of 2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide has a molecular weight of 351.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 56693956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).