3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C17H18N2O4 — CID 168559320

IUPAC3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCc1oc2c(NC3=CC(=O)N(CCO)C3=O)cccc2c1C
InChIInChI=1S/C17H18N2O4/c1-3-14-10(2)11-5-4-6-12(16(11)23-14)18-13-9-15(21)19(7-8-20)17(13)22/h4-6,9,18,20H,3,7-8H2,1-2H3
InChIKeyOSONFTHPKYNCEQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.96
Rot. Bonds5

About 3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559320) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559320
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCc1oc2c(NC3=CC(=O)N(CCO)C3=O)cccc2c1C
InChIInChI=1S/C17H18N2O4/c1-3-14-10(2)11-5-4-6-12(16(11)23-14)18-13-9-15(21)19(7-8-20)17(13)22/h4-6,9,18,20H,3,7-8H2,1-2H3
InChIKeyOSONFTHPKYNCEQ-UHFFFAOYSA-N
XLogP1.96
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168559856
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
CID 168559358
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058
3-(2,3-dihydro-1H-inden-4-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556561
1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione
CID 168560250
3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558491
1-(2-hydroxyethyl)-3-(2-propylsulfanylanilino)pyrrole-2,5-dione
CID 168560233
1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione
CID 168556105
3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557496
3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556799

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559320) is 3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is CCc1oc2c(NC3=CC(=O)N(CCO)C3=O)cccc2c1C.
What is the InChIKey of 3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is OSONFTHPKYNCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-14-10(2)11-5-4-6-12(16(11)23-14)18-13-9-15(21)19(7-8-20)17(13)22/h4-6,9,18,20H,3,7-8H2,1-2H3.
What are the key properties of 3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 314.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).