3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C17H17N3O4 — CID 168558491

IUPAC3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1nc(-c2ccccc2NC2=CC(=O)N(CCO)C2=O)oc1C
InChIInChI=1S/C17H17N3O4/c1-10-11(2)24-16(18-10)12-5-3-4-6-13(12)19-14-9-15(22)20(7-8-21)17(14)23/h3-6,9,19,21H,7-8H2,1-2H3
InChIKeyBMAOKFQNDBRWQO-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.62
Rot. Bonds5

About 3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168558491) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168558491
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1nc(-c2ccccc2NC2=CC(=O)N(CCO)C2=O)oc1C
InChIInChI=1S/C17H17N3O4/c1-10-11(2)24-16(18-10)12-5-3-4-6-13(12)19-14-9-15(22)20(7-8-21)17(14)23/h3-6,9,19,21H,7-8H2,1-2H3
InChIKeyBMAOKFQNDBRWQO-UHFFFAOYSA-N
XLogP1.62
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione
CID 168559726
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
CID 168559358
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
ethyl 2-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methyl-1H-imidazole-4-carboxylate
CID 168557913
1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione
CID 168560250
1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione
CID 168558302
3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559260
N-(3,5-dimethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168558499
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzenesulfonamide
CID 168556258
3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559320
1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione
CID 168556105

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168558491) is 3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is Cc1nc(-c2ccccc2NC2=CC(=O)N(CCO)C2=O)oc1C.
What is the InChIKey of 3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is BMAOKFQNDBRWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-10-11(2)24-16(18-10)12-5-3-4-6-13(12)19-14-9-15(22)20(7-8-21)17(14)23/h3-6,9,19,21H,7-8H2,1-2H3.
What are the key properties of 3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 327.34 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168558491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).