(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide

C20H24BrN3O3 — CID 25442603

IUPAC(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C20H24BrN3O3/c1-13-11-15(21)9-10-16(13)22-19(25)12-24(3)14(2)20(26)23-17-7-5-6-8-18(17)27-4/h5-11,14H,12H2,1-4H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyHPWHAKWRDDIWMB-AWEZNQCLSA-N
MW434.33 g/mol
LogP3.66
Rot. Bonds7

About (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide

(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide (PubChem CID 25442603) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
PubChem CID25442603
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Name(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C20H24BrN3O3/c1-13-11-15(21)9-10-16(13)22-19(25)12-24(3)14(2)20(26)23-17-7-5-6-8-18(17)27-4/h5-11,14H,12H2,1-4H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyHPWHAKWRDDIWMB-AWEZNQCLSA-N
XLogP3.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-naphthalen-1-ylpropanamide
CID 17425599
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
CID 46561666
(2R)-N-(2-methoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 7986544
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 25490882
N-benzyl-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42911650
N-(2-methoxyphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 17437130
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 51171679
N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 46646847
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
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2-fluorophenyl)propanamide
CID 51167338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide (CID 25442603) is (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide?
The InChIKey is HPWHAKWRDDIWMB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-13-11-15(21)9-10-16(13)22-19(25)12-24(3)14(2)20(26)23-17-7-5-6-8-18(17)27-4/h5-11,14H,12H2,1-4H3,(H,22,25)(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide?
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide has a molecular weight of 434.33 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 25442603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).