3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C16H19BrN2O3 — CID 168556250

IUPAC3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(NC2=CC(=O)N(CCO)C2=O)c(Br)c1
InChIInChI=1S/C16H19BrN2O3/c1-2-3-4-11-5-6-13(12(17)9-11)18-14-10-15(21)19(7-8-20)16(14)22/h5-6,9-10,18,20H,2-4,7-8H2,1H3
InChIKeyPXWDRZMAUABFOZ-UHFFFAOYSA-N
MW367.24 g/mol
LogP2.45
Rot. Bonds7

About 3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556250) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is 3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556250
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(NC2=CC(=O)N(CCO)C2=O)c(Br)c1
InChIInChI=1S/C16H19BrN2O3/c1-2-3-4-11-5-6-13(12(17)9-11)18-14-10-15(21)19(7-8-20)16(14)22/h5-6,9-10,18,20H,2-4,7-8H2,1H3
InChIKeyPXWDRZMAUABFOZ-UHFFFAOYSA-N
XLogP2.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575
N-(2-bromo-4-butylphenyl)acetamide
CID 23274178
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide
CID 168557131
3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556967
1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione
CID 168559490
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
1-(2-hydroxyethyl)-3-(2-propylsulfanylanilino)pyrrole-2,5-dione
CID 168560233
3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560248

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556250) is 3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is CCCCc1ccc(NC2=CC(=O)N(CCO)C2=O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is PXWDRZMAUABFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-2-3-4-11-5-6-13(12(17)9-11)18-14-10-15(21)19(7-8-20)16(14)22/h5-6,9-10,18,20H,2-4,7-8H2,1H3.
What are the key properties of 3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 367.24 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).