(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide

C18H24BrN3O3 — CID 95776819

IUPAC(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C)N1CCCC1=O
InChIInChI=1S/C18H24BrN3O3/c1-4-15(22-9-5-6-17(22)24)18(25)21(3)11-16(23)20-14-8-7-13(19)10-12(14)2/h7-8,10,15H,4-6,9,11H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeySULUKGTVYCOGRC-HNNXBMFYSA-N
MW410.31 g/mol
LogP2.56
Rot. Bonds6

About (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide

(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 95776819) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID95776819
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Name(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C)N1CCCC1=O
InChIInChI=1S/C18H24BrN3O3/c1-4-15(22-9-5-6-17(22)24)18(25)21(3)11-16(23)20-14-8-7-13(19)10-12(14)2/h7-8,10,15H,4-6,9,11H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeySULUKGTVYCOGRC-HNNXBMFYSA-N
XLogP2.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119684867
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2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62821107
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide
CID 55332527
1-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 119684846
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 46555969
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 26904815
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974436
3-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylpropanamide
CID 16583098
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-methylacetamide
CID 8539797
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(1-ethylpiperidin-4-yl)acetamide
CID 8790519
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-chlorophenoxy)-N-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (CID 95776819) is (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is CC[C@@H](C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C)N1CCCC1=O.
What is the InChIKey of (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is SULUKGTVYCOGRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-4-15(22-9-5-6-17(22)24)18(25)21(3)11-16(23)20-14-8-7-13(19)10-12(14)2/h7-8,10,15H,4-6,9,11H2,1-3H3,(H,20,23)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 410.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 95776819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).