1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

C17H21N3O4 — CID 168559750

IUPAC1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCCC1
InChIInChI=1S/C17H21N3O4/c1-24-15-10-12(4-5-14(15)19-6-2-3-7-19)18-13-11-16(22)20(8-9-21)17(13)23/h4-5,10-11,18,21H,2-3,6-9H2,1H3
InChIKeyGIXWNBKZPDXBGD-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.95
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 168559750) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID168559750
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCCC1
InChIInChI=1S/C17H21N3O4/c1-24-15-10-12(4-5-14(15)19-6-2-3-7-19)18-13-11-16(22)20(8-9-21)17(13)23/h4-5,10-11,18,21H,2-3,6-9H2,1H3
InChIKeyGIXWNBKZPDXBGD-UHFFFAOYSA-N
XLogP0.95
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.95
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

1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 168556698
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558657
3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559724
1-(2-hydroxyethyl)-3-[4-(2-methoxyphenyl)anilino]pyrrole-2,5-dione
CID 168560657
propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate
CID 168559894
3-[3-(3-fluoro-4-methoxyphenyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557935
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
N-[2-hydroxy-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168558004
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556796

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (CID 168559750) is 1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is COc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCCC1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is GIXWNBKZPDXBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-24-15-10-12(4-5-14(15)19-6-2-3-7-19)18-13-11-16(22)20(8-9-21)17(13)23/h4-5,10-11,18,21H,2-3,6-9H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 331.37 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 168559750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).