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

C20H22IN3O2 — CID 46501048

IUPAC4-iodo-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)c1ccc(I)cc1
InChIInChI=1S/C20H22IN3O2/c1-12-9-13(2)19(14(3)10-12)22-18(25)11-15(4)23-24-20(26)16-5-7-17(21)8-6-16/h5-10H,11H2,1-4H3,(H,22,25)(H,24,26)/b23-15+
InChIKeyPGRLNFUQXIHPAJ-HZHRSRAPSA-N
MW463.32 g/mol
LogP4.35
Rot. Bonds5

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

4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide (PubChem CID 46501048) has the molecular formula C20H22IN3O2 and a molecular weight of 463.32 g/mol. Its IUPAC name is 4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
PubChem CID46501048
Molecular FormulaC20H22IN3O2
Molecular Weight463.32 g/mol
Exact Mass463.08
IUPAC Name4-iodo-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)c1ccc(I)cc1
InChIInChI=1S/C20H22IN3O2/c1-12-9-13(2)19(14(3)10-12)22-18(25)11-15(4)23-24-20(26)16-5-7-17(21)8-6-16/h5-10H,11H2,1-4H3,(H,22,25)(H,24,26)/b23-15+
InChIKeyPGRLNFUQXIHPAJ-HZHRSRAPSA-N
XLogP4.35
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 56693956
2,4-dihydroxy-N-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 5372359
4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3956236
N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 46502643
4-iodo-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101281
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 46501561
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
CID 7226939
2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 3974829
N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
CID 171981064
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

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
The IUPAC name of 4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide (CID 46501048) is 4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-iodo-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)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
The InChIKey is PGRLNFUQXIHPAJ-HZHRSRAPSA-N. The full InChI is InChI=1S/C20H22IN3O2/c1-12-9-13(2)19(14(3)10-12)22-18(25)11-15(4)23-24-20(26)16-5-7-17(21)8-6-16/h5-10H,11H2,1-4H3,(H,22,25)(H,24,26)/b23-15+.
What are the key properties of 4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide has a molecular weight of 463.32 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 46501048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).