2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide

C21H26BrN3O2 — CID 31378015

IUPAC2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H26BrN3O2/c1-14(2)16-5-8-18(9-6-16)23-20(26)12-25(4)13-21(27)24-19-10-7-17(22)11-15(19)3/h5-11,14H,12-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyPFVDAJQAIITKCA-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.39
Rot. Bonds7

About 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 31378015) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID31378015
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H26BrN3O2/c1-14(2)16-5-8-18(9-6-16)23-20(26)12-25(4)13-21(27)24-19-10-7-17(22)11-15(19)3/h5-11,14H,12-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyPFVDAJQAIITKCA-UHFFFAOYSA-N
XLogP4.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzamide
CID 31378107
N-(4-bromo-2-methylphenyl)-2-(4-propan-2-ylanilino)acetamide
CID 99147022
1-(4-bromo-2-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991649
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methylpropyl)acetamide
CID 9303536
N-(4-bromo-2-methylphenyl)-2-[[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methylamino]acetamide
CID 46802089
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 46555969
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 31380806
N-(4-bromo-2-methylphenyl)-2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9303478
N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide
CID 9303278
methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate
CID 32701380
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide (CID 31378015) is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide is Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is PFVDAJQAIITKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-14(2)16-5-8-18(9-6-16)23-20(26)12-25(4)13-21(27)24-19-10-7-17(22)11-15(19)3/h5-11,14H,12-13H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide?
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 432.36 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 31378015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).