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

C21H25BrN4O3 — CID 46646847

IUPACN-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(C)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H25BrN4O3/c1-14-11-17(22)9-10-18(14)24-19(27)13-26(3)15(2)20(28)25-21(29)23-12-16-7-5-4-6-8-16/h4-11,15H,12-13H2,1-3H3,(H,24,27)(H2,23,25,28,29)
InChIKeyILOFKCXIWYIZKZ-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.04
Rot. Bonds7

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

N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide (PubChem CID 46646847) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
PubChem CID46646847
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC NameN-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(C)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H25BrN4O3/c1-14-11-17(22)9-10-18(14)24-19(27)13-26(3)15(2)20(28)25-21(29)23-12-16-7-5-4-6-8-16/h4-11,15H,12-13H2,1-3H3,(H,24,27)(H2,23,25,28,29)
InChIKeyILOFKCXIWYIZKZ-UHFFFAOYSA-N
XLogP3.04
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42911650
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 51171679
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-naphthalen-1-ylpropanamide
CID 17425599
(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
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 25490882
(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-sulfamoylphenyl)propanamide
CID 42911653
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
N-(benzylcarbamoyl)-2-[(5-bromothiophen-2-yl)methyl-methylamino]propanamide
CID 55431922
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 N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide (CID 46646847) is N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(C)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide?
The InChIKey is ILOFKCXIWYIZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-14-11-17(22)9-10-18(14)24-19(27)13-26(3)15(2)20(28)25-21(29)23-12-16-7-5-4-6-8-16/h4-11,15H,12-13H2,1-3H3,(H,24,27)(H2,23,25,28,29).
What are the key properties of N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide?
N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide has a molecular weight of 461.36 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 46646847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).