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

C16H18BrN3O4 — CID 168560328

IUPAC3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(N3CCOCC3)c(Br)c2)C(=O)N1CCO
InChIInChI=1S/C16H18BrN3O4/c17-12-9-11(1-2-14(12)19-4-7-24-8-5-19)18-13-10-15(22)20(3-6-21)16(13)23/h1-2,9-10,18,21H,3-8H2
InChIKeyLWJCGJFXVUKULT-UHFFFAOYSA-N
MW396.24 g/mol
LogP0.94
Rot. Bonds5

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

3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168560328) has the molecular formula C16H18BrN3O4 and a molecular weight of 396.24 g/mol. Its IUPAC name is 3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168560328
Molecular FormulaC16H18BrN3O4
Molecular Weight396.24 g/mol
Exact Mass395.05
IUPAC Name3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(N3CCOCC3)c(Br)c2)C(=O)N1CCO
InChIInChI=1S/C16H18BrN3O4/c17-12-9-11(1-2-14(12)19-4-7-24-8-5-19)18-13-10-15(22)20(3-6-21)16(13)23/h1-2,9-10,18,21H,3-8H2
InChIKeyLWJCGJFXVUKULT-UHFFFAOYSA-N
XLogP0.94
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate
CID 168559894
1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione
CID 168557288
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 168559750
1-(2-hydroxyethyl)-3-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168558600
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
1-(2-hydroxyethyl)-3-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 168559809
3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558657
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
2-cyclopropyl-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]isoindole-1,3-dione
CID 168558901
3-[(1-acetyl-7-bromo-2,3-dihydroindol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559927

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168560328) is 3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(N3CCOCC3)c(Br)c2)C(=O)N1CCO.
What is the InChIKey of 3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is LWJCGJFXVUKULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4/c17-12-9-11(1-2-14(12)19-4-7-24-8-5-19)18-13-10-15(22)20(3-6-21)16(13)23/h1-2,9-10,18,21H,3-8H2.
What are the key properties of 3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 396.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168560328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).