1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide

C23H26BrN3O4 — CID 23855552

IUPAC1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1
InChIInChI=1S/C23H26BrN3O4/c1-3-10-25-23(30)16-12-22(29)27(13-16)18-5-7-19(8-6-18)31-14-21(28)26-17-4-9-20(24)15(2)11-17/h4-9,11,16H,3,10,12-14H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyVGDJEFCLJIZRQW-UHFFFAOYSA-N
MW488.38 g/mol
LogP3.65
Rot. Bonds8

About 1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide

1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide (PubChem CID 23855552) has the molecular formula C23H26BrN3O4 and a molecular weight of 488.38 g/mol. Its IUPAC name is 1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
PubChem CID23855552
Molecular FormulaC23H26BrN3O4
Molecular Weight488.38 g/mol
Exact Mass487.11
IUPAC Name1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1
InChIInChI=1S/C23H26BrN3O4/c1-3-10-25-23(30)16-12-22(29)27(13-16)18-5-7-19(8-6-18)31-14-21(28)26-17-4-9-20(24)15(2)11-17/h4-9,11,16H,3,10,12-14H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyVGDJEFCLJIZRQW-UHFFFAOYSA-N
XLogP3.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 3154408
(3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 126131092
(3S)-1-[4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 126130235
(3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 126169372
(3S)-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-propylpyrrolidine-3-carboxamide
CID 126165123
(3S)-N-benzyl-1-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124585638
(3R)-1-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079914
(3S)-N-(4-bromo-3-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 35504330
(3R)-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 124631144
(3R)-1-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 8007901
(3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126159725
1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 23819271

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide (CID 23855552) is 1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide is CCCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1.
What is the InChIKey of 1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?
The InChIKey is VGDJEFCLJIZRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4/c1-3-10-25-23(30)16-12-22(29)27(13-16)18-5-7-19(8-6-18)31-14-21(28)26-17-4-9-20(24)15(2)11-17/h4-9,11,16H,3,10,12-14H2,1-2H3,(H,25,30)(H,26,28).
What are the key properties of 1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?
1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide has a molecular weight of 488.38 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 23855552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).