1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C22H24BrN3O3 — CID 46581652

IUPAC1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C22H24BrN3O3/c1-14-7-6-8-15(2)21(14)24-19(27)13-25(3)22(29)16-11-20(28)26(12-16)18-10-5-4-9-17(18)23/h4-10,16H,11-13H2,1-3H3,(H,24,27)
InChIKeyHCUPHBKISIADEK-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.52
Rot. Bonds5

About 1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 46581652) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID46581652
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C22H24BrN3O3/c1-14-7-6-8-15(2)21(14)24-19(27)13-25(3)22(29)16-11-20(28)26(12-16)18-10-5-4-9-17(18)23/h4-10,16H,11-13H2,1-3H3,(H,24,27)
InChIKeyHCUPHBKISIADEK-UHFFFAOYSA-N
XLogP3.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 8620724
(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 8637851
1-(2-bromophenyl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42952625
(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 8617656
1-(4-chlorophenyl)-N-methyl-5-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide
CID 55834695
1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42952700
N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 56777831
(3S)-N-(2,6-dimethylphenyl)-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 9005100
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672752
N-methyl-5-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 42998707
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9431366
(3S)-1-(2-bromophenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838716

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 46581652) is 1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CC(=O)N(c2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HCUPHBKISIADEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-14-7-6-8-15(2)21(14)24-19(27)13-25(3)22(29)16-11-20(28)26(12-16)18-10-5-4-9-17(18)23/h4-10,16H,11-13H2,1-3H3,(H,24,27).
What are the key properties of 1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46581652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).