1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione

C21H22N2O4 — CID 168560103

IUPAC1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(OCCCc3ccccc3)cc2)C(=O)N1CCO
InChIInChI=1S/C21H22N2O4/c24-13-12-23-20(25)15-19(21(23)26)22-17-8-10-18(11-9-17)27-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,15,22,24H,4,7,12-14H2
InChIKeyJQTWJBNWUMYXEZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.36
Rot. Bonds9

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

1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione (PubChem CID 168560103) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione
PubChem CID168560103
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(OCCCc3ccccc3)cc2)C(=O)N1CCO
InChIInChI=1S/C21H22N2O4/c24-13-12-23-20(25)15-19(21(23)26)22-17-8-10-18(11-9-17)27-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,15,22,24H,4,7,12-14H2
InChIKeyJQTWJBNWUMYXEZ-UHFFFAOYSA-N
XLogP2.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(pyridin-4-ylmethoxy)anilino]pyrrole-2,5-dione
CID 168558973
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
1-(2-hydroxyethyl)-3-(4-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168560112
3-(4-chloroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 16647871
1-benzyl-3-(4-ethoxyanilino)pyrrole-2,5-dione
CID 16647792
3-[4-(2-hydroxyethoxy)anilino]-1-methylpyrrole-2,5-dione
CID 16647751
N-[2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]acetamide
CID 168557400
1-(2-hydroxyethyl)-3-[4-(2-methoxyphenyl)anilino]pyrrole-2,5-dione
CID 168560657
1-(2-hydroxyethyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557966
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
CID 168558825
3-[(3-benzyl-4-oxoquinazolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560116
1-(2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]anilino]pyrrole-2,5-dione
CID 168556433

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione (CID 168560103) is 1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione is O=C1C=C(Nc2ccc(OCCCc3ccccc3)cc2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione?
The InChIKey is JQTWJBNWUMYXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-13-12-23-20(25)15-19(21(23)26)22-17-8-10-18(11-9-17)27-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,15,22,24H,4,7,12-14H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione has a molecular weight of 366.42 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168560103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).