(3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione

C18H17BrN2O4 — CID 51860153

IUPAC(3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Nc3ccc(Br)cc3)C2=O)c(OC)c1
InChIInChI=1S/C18H17BrN2O4/c1-24-13-7-8-15(16(9-13)25-2)21-17(22)10-14(18(21)23)20-12-5-3-11(19)4-6-12/h3-9,14,20H,10H2,1-2H3/t14-/m0/s1
InChIKeyJTGJCADERSDAMS-AWEZNQCLSA-N
MW405.25 g/mol
LogP3.21
Rot. Bonds5

About (3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 51860153) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is (3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID51860153
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name(3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Nc3ccc(Br)cc3)C2=O)c(OC)c1
InChIInChI=1S/C18H17BrN2O4/c1-24-13-7-8-15(16(9-13)25-2)21-17(22)10-14(18(21)23)20-12-5-3-11(19)4-6-12/h3-9,14,20H,10H2,1-2H3/t14-/m0/s1
InChIKeyJTGJCADERSDAMS-AWEZNQCLSA-N
XLogP3.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 43844652
1-(2,4-dimethoxyphenyl)-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 22332764
(3R)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyanilino)pyrrolidine-2,5-dione
CID 51860142
(3R)-3-(2-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 93235235
(3S)-3-(4-bromoanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860132
(3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione
CID 51660732
(3R)-1-(2,4-dimethoxyphenyl)-3-(2-fluoroanilino)pyrrolidine-2,5-dione
CID 98188163
(3R)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethylanilino)pyrrolidine-2,5-dione
CID 51860137
(3R)-3-(2,3-dichloroanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 93235231
1-(3-bromophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 2858838
(3R)-3-(4-methoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 691645
(3S)-1-(2-fluorophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 710370

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione (CID 51860153) is (3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](Nc3ccc(Br)cc3)C2=O)c(OC)c1.
What is the InChIKey of (3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is JTGJCADERSDAMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-24-13-7-8-15(16(9-13)25-2)21-17(22)10-14(18(21)23)20-12-5-3-11(19)4-6-12/h3-9,14,20H,10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 405.25 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 51860153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).