(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide

C21H26BrN3O4 — CID 25387209

IUPAC(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(Br)cc2C)cc(OC)c1
InChIInChI=1S/C21H26BrN3O4/c1-13-8-15(22)6-7-19(13)24-20(26)12-25(3)14(2)21(27)23-16-9-17(28-4)11-18(10-16)29-5/h6-11,14H,12H2,1-5H3,(H,23,27)(H,24,26)/t14-/m0/s1
InChIKeyAVZATKSWUDLOKT-AWEZNQCLSA-N
MW464.36 g/mol
LogP3.67
Rot. Bonds8

About (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide

(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide (PubChem CID 25387209) has the molecular formula C21H26BrN3O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide
PubChem CID25387209
Molecular FormulaC21H26BrN3O4
Molecular Weight464.36 g/mol
Exact Mass463.11
IUPAC Name(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(Br)cc2C)cc(OC)c1
InChIInChI=1S/C21H26BrN3O4/c1-13-8-15(22)6-7-19(13)24-20(26)12-25(3)14(2)21(27)23-16-9-17(28-4)11-18(10-16)29-5/h6-11,14H,12H2,1-5H3,(H,23,27)(H,24,26)/t14-/m0/s1
InChIKeyAVZATKSWUDLOKT-AWEZNQCLSA-N
XLogP3.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
CID 25442603
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-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 51171679
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 25490882
(2R)-N-(4-bromophenyl)-2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 7993669
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-naphthalen-1-ylpropanamide
CID 17425599
N-benzyl-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42911650
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
N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 46646847
N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)propanediamide
CID 108955636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide (CID 25387209) is (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide is COc1cc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(Br)cc2C)cc(OC)c1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide?
The InChIKey is AVZATKSWUDLOKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26BrN3O4/c1-13-8-15(22)6-7-19(13)24-20(26)12-25(3)14(2)21(27)23-16-9-17(28-4)11-18(10-16)29-5/h6-11,14H,12H2,1-5H3,(H,23,27)(H,24,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide?
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide has a molecular weight of 464.36 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 25387209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).