(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide

C20H23BrClN3O2 — CID 25490882

IUPAC(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C20H23BrClN3O2/c1-12-5-7-16(22)10-18(12)24-20(27)14(3)25(4)11-19(26)23-17-8-6-15(21)9-13(17)2/h5-10,14H,11H2,1-4H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyQGPHUUNMDDBKGM-AWEZNQCLSA-N
MW452.78 g/mol
LogP4.62
Rot. Bonds6

About (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide

(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide (PubChem CID 25490882) has the molecular formula C20H23BrClN3O2 and a molecular weight of 452.78 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
PubChem CID25490882
Molecular FormulaC20H23BrClN3O2
Molecular Weight452.78 g/mol
Exact Mass451.07
IUPAC Name(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C20H23BrClN3O2/c1-12-5-7-16(22)10-18(12)24-20(27)14(3)25(4)11-19(26)23-17-8-6-15(21)9-13(17)2/h5-10,14H,11H2,1-4H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyQGPHUUNMDDBKGM-AWEZNQCLSA-N
XLogP4.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.78
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide with MolForge

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Related Compounds

2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 46561720
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-naphthalen-1-ylpropanamide
CID 17425599
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 51171679
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
CID 25442603
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide
CID 25387209
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55351143
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 42911653
N-benzyl-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42911650
N-(5-chloro-2-methylphenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]propanamide
CID 111750320
N-(2,5-dichlorophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42911629
N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide
CID 9303278
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11938729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide (CID 25490882) is (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide is Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide?
The InChIKey is QGPHUUNMDDBKGM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23BrClN3O2/c1-12-5-7-16(22)10-18(12)24-20(27)14(3)25(4)11-19(26)23-17-8-6-15(21)9-13(17)2/h5-10,14H,11H2,1-4H3,(H,23,26)(H,24,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide?
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide has a molecular weight of 452.78 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 25490882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).