propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate

C20H25N3O6 — CID 168559894

IUPACpropyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate
SMILESCCCOC(=O)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCOCC1
InChIInChI=1S/C20H25N3O6/c1-2-9-29-20(27)15-12-14(3-4-17(15)22-6-10-28-11-7-22)21-16-13-18(25)23(5-8-24)19(16)26/h3-4,12-13,21,24H,2,5-11H2,1H3
InChIKeyIKLKZHAVGPIYSF-UHFFFAOYSA-N
MW403.44 g/mol
LogP0.75
Rot. Bonds8

About propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate

propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate (PubChem CID 168559894) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namepropyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate
PubChem CID168559894
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Namepropyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate
SMILESCCCOC(=O)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCOCC1
InChIInChI=1S/C20H25N3O6/c1-2-9-29-20(27)15-12-14(3-4-17(15)22-6-10-28-11-7-22)21-16-13-18(25)23(5-8-24)19(16)26/h3-4,12-13,21,24H,2,5-11H2,1H3
InChIKeyIKLKZHAVGPIYSF-UHFFFAOYSA-N
XLogP0.75
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate with MolForge

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Related Compounds

3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560328
propyl 2-morpholin-4-yl-5-(pentanoylamino)benzoate
CID 7328805
1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 168559750
propyl 5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 7328823
propyl 5-(furan-2-yl)-2-morpholin-4-ylbenzoate
CID 168526053
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
propyl 5-isocyanato-2-morpholin-4-ylbenzoate
CID 169353404
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
1-(2-hydroxyethyl)-3-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168558600
1-(2-hydroxyethyl)-3-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 168559809
ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168559674

Frequently Asked Questions

What is the IUPAC name of propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate?
The IUPAC name of propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate (CID 168559894) is propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate is CCCOC(=O)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCOCC1.
What is the InChIKey of propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate?
The InChIKey is IKLKZHAVGPIYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-2-9-29-20(27)15-12-14(3-4-17(15)22-6-10-28-11-7-22)21-16-13-18(25)23(5-8-24)19(16)26/h3-4,12-13,21,24H,2,5-11H2,1H3.
What are the key properties of propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate?
propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate has a molecular weight of 403.44 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 168559894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).