N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide

C21H26N4O4 — CID 55918061

IUPACN-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C21H26N4O4/c1-5-21(3,4)24-20(27)15-6-8-16(9-7-15)22-13-19(26)23-18-11-10-17(25(28)29)12-14(18)2/h6-12,22H,5,13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyXDISKLWHNSWVLS-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.87
Rot. Bonds8

About N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide

N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide (PubChem CID 55918061) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide
PubChem CID55918061
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C21H26N4O4/c1-5-21(3,4)24-20(27)15-6-8-16(9-7-15)22-13-19(26)23-18-11-10-17(25(28)29)12-14(18)2/h6-12,22H,5,13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyXDISKLWHNSWVLS-UHFFFAOYSA-N
XLogP3.87
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-2-(4-nitroanilino)acetamide
CID 9082075
N-tert-butyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzamide
CID 31699865
ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 55470256
2-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]-N-propan-2-ylacetamide
CID 86930971
N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
CID 7994128
4-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 55917932
N-cyclohexyl-3-methyl-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide
CID 55917998
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
CID 9185550
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 24662260

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide?
The IUPAC name of N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide (CID 55918061) is N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide.
What is the SMILES notation for N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide?
The canonical SMILES for N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide is CCC(C)(C)NC(=O)c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide?
The InChIKey is XDISKLWHNSWVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-5-21(3,4)24-20(27)15-6-8-16(9-7-15)22-13-19(26)23-18-11-10-17(25(28)29)12-14(18)2/h6-12,22H,5,13H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide?
N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide has a molecular weight of 398.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide is sourced from PubChem (CID 55918061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).