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

C20H21ClN4O4 — CID 3974829

IUPAC2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1c(C)cc(C)cc1C)=NNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H21ClN4O4/c1-11-7-12(2)19(13(3)8-11)22-18(26)9-14(4)23-24-20(27)16-6-5-15(25(28)29)10-17(16)21/h5-8,10H,9H2,1-4H3,(H,22,26)(H,24,27)
InChIKeyJGXXWYWZCRNHTD-UHFFFAOYSA-N
MW416.87 g/mol
LogP4.31
Rot. Bonds6

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

2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide (PubChem CID 3974829) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
PubChem CID3974829
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1c(C)cc(C)cc1C)=NNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H21ClN4O4/c1-11-7-12(2)19(13(3)8-11)22-18(26)9-14(4)23-24-20(27)16-6-5-15(25(28)29)10-17(16)21/h5-8,10H,9H2,1-4H3,(H,22,26)(H,24,27)
InChIKeyJGXXWYWZCRNHTD-UHFFFAOYSA-N
XLogP4.31
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.31
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'}

Analyze 2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dihydroxy-N-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 5372359
2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 56693956
2-(2-chloro-N-methyl-4-nitroanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9185774
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339514
4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 46501048
2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4692567
2-chloro-N-(3-fluoro-5-methylphenyl)-4-nitrobenzamide
CID 79044512
2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide
CID 132652757
N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 17385850
2-(4-nitrophenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 26714074
N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 46502643
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 60645859

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide (CID 3974829) is 2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide is CC(CC(=O)Nc1c(C)cc(C)cc1C)=NNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
The InChIKey is JGXXWYWZCRNHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-11-7-12(2)19(13(3)8-11)22-18(26)9-14(4)23-24-20(27)16-6-5-15(25(28)29)10-17(16)21/h5-8,10H,9H2,1-4H3,(H,22,26)(H,24,27).
What are the key properties of 2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide?
2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide has a molecular weight of 416.87 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 3974829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).