3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C18H23N3O4 — CID 168560492

IUPAC3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCC1CN(c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)CC(C)O1
InChIInChI=1S/C18H23N3O4/c1-12-10-20(11-13(2)25-12)15-5-3-14(4-6-15)19-16-9-17(23)21(7-8-22)18(16)24/h3-6,9,12-13,19,22H,7-8,10-11H2,1-2H3
InChIKeyHONRTGIAZKFOGV-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.96
Rot. Bonds5

About 3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168560492) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168560492
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCC1CN(c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)CC(C)O1
InChIInChI=1S/C18H23N3O4/c1-12-10-20(11-13(2)25-12)15-5-3-14(4-6-15)19-16-9-17(23)21(7-8-22)18(16)24/h3-6,9,12-13,19,22H,7-8,10-11H2,1-2H3
InChIKeyHONRTGIAZKFOGV-UHFFFAOYSA-N
XLogP0.96
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.96
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168560492) is 3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is CC1CN(c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)CC(C)O1.
What is the InChIKey of 3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is HONRTGIAZKFOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-10-20(11-13(2)25-12)15-5-3-14(4-6-15)19-16-9-17(23)21(7-8-22)18(16)24/h3-6,9,12-13,19,22H,7-8,10-11H2,1-2H3.
What are the key properties of 3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 345.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168560492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).