2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C18H18N4O5 — CID 168560117

IUPAC2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C=C(Nc2cccc(N3C(=O)C4CCCN4C3=O)c2)C(=O)N1CCO
InChIInChI=1S/C18H18N4O5/c23-8-7-21-15(24)10-13(16(21)25)19-11-3-1-4-12(9-11)22-17(26)14-5-2-6-20(14)18(22)27/h1,3-4,9-10,14,19,23H,2,5-8H2
InChIKeyIMSCZGFFCRRCPW-UHFFFAOYSA-N
MW370.37 g/mol
LogP0.27
Rot. Bonds5

About 2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 168560117) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID168560117
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C=C(Nc2cccc(N3C(=O)C4CCCN4C3=O)c2)C(=O)N1CCO
InChIInChI=1S/C18H18N4O5/c23-8-7-21-15(24)10-13(16(21)25)19-11-3-1-4-12(9-11)22-17(26)14-5-2-6-20(14)18(22)27/h1,3-4,9-10,14,19,23H,2,5-8H2
InChIKeyIMSCZGFFCRRCPW-UHFFFAOYSA-N
XLogP0.27
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
CID 168557490
3-[3-(dimethylamino)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556942
N-[3-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370990
2-cyclopropyl-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]isoindole-1,3-dione
CID 168558901
3-(3-fluoro-2-piperidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558086
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564655
3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559724
3-(2,3-dihydro-1H-inden-4-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556561
2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 168596967
tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 168560738
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 168560117) is 2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C=C(Nc2cccc(N3C(=O)C4CCCN4C3=O)c2)C(=O)N1CCO.
What is the InChIKey of 2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is IMSCZGFFCRRCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c23-8-7-21-15(24)10-13(16(21)25)19-11-3-1-4-12(9-11)22-17(26)14-5-2-6-20(14)18(22)27/h1,3-4,9-10,14,19,23H,2,5-8H2.
What are the key properties of 2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 370.37 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 168560117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).