4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide

C21H25BrClN3O2 — CID 60539097

IUPAC4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NCC(=O)Nc2ccc(C)cc2Br)cc1Cl
InChIInChI=1S/C21H25BrClN3O2/c1-5-21(3,4)26-20(28)15-8-7-14(11-17(15)23)24-12-19(27)25-18-9-6-13(2)10-16(18)22/h6-11,24H,5,12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyPPLKDOHVIVBYLS-UHFFFAOYSA-N
MW466.81 g/mol
LogP5.38
Rot. Bonds7

About 4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide

4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide (PubChem CID 60539097) has the molecular formula C21H25BrClN3O2 and a molecular weight of 466.81 g/mol. Its IUPAC name is 4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide
PubChem CID60539097
Molecular FormulaC21H25BrClN3O2
Molecular Weight466.81 g/mol
Exact Mass465.08
IUPAC Name4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NCC(=O)Nc2ccc(C)cc2Br)cc1Cl
InChIInChI=1S/C21H25BrClN3O2/c1-5-21(3,4)26-20(28)15-8-7-14(11-17(15)23)24-12-19(27)25-18-9-6-13(2)10-16(18)22/h6-11,24H,5,12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyPPLKDOHVIVBYLS-UHFFFAOYSA-N
XLogP5.38
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.81
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide with MolForge

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Related Compounds

2-chloro-4-[[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 60539162
2-chloro-4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 60539073
2-chloro-N-(2-methylbutan-2-yl)-4-[[2-oxo-2-(propylamino)ethyl]amino]benzamide
CID 60539228
2-chloro-N-(2-methylbutan-2-yl)-4-[[2-(methylcarbamoylamino)-2-oxoethyl]amino]benzamide
CID 60539304
2-chloro-N-(2-methylbutan-2-yl)-4-[[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]amino]benzamide
CID 60539115
N-(2-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetamide
CID 9098661
N-(2-bromo-4-methylphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109009601
N-(2-bromo-4-methylphenyl)-2-(4-methoxyanilino)acetamide
CID 109009113
2-chloro-N-(2-methylbutan-2-yl)-4-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzamide
CID 60539322
2-(3-bromoanilino)-N-(2-chloro-4-methylphenyl)acetamide
CID 9080359
2-(3-chloro-4-fluoroanilino)-N-(2-chloro-4-methylphenyl)acetamide
CID 9099592
4-amino-2-chloro-N-(2-methylbutan-2-yl)benzamide
CID 16771675

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide?
The IUPAC name of 4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide (CID 60539097) is 4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide?
The canonical SMILES for 4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide is CCC(C)(C)NC(=O)c1ccc(NCC(=O)Nc2ccc(C)cc2Br)cc1Cl.
What is the InChIKey of 4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide?
The InChIKey is PPLKDOHVIVBYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O2/c1-5-21(3,4)26-20(28)15-8-7-14(11-17(15)23)24-12-19(27)25-18-9-6-13(2)10-16(18)22/h6-11,24H,5,12H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of 4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide?
4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide has a molecular weight of 466.81 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-2-chloro-N-(2-methylbutan-2-yl)benzamide is sourced from PubChem (CID 60539097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).