ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate

C23H29N3O6 — CID 46561306

IUPACethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1C
InChIInChI=1S/C23H29N3O6/c1-4-31-23(29)20-13-16(2)26(17(20)3)14-22(28)32-15-21(27)24-18-5-7-19(8-6-18)25-9-11-30-12-10-25/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,24,27)
InChIKeyDKPUGTSIACCHDY-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.30
Rot. Bonds8

About ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate (PubChem CID 46561306) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate
PubChem CID46561306
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Nameethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1C
InChIInChI=1S/C23H29N3O6/c1-4-31-23(29)20-13-16(2)26(17(20)3)14-22(28)32-15-21(27)24-18-5-7-19(8-6-18)25-9-11-30-12-10-25/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,24,27)
InChIKeyDKPUGTSIACCHDY-UHFFFAOYSA-N
XLogP2.30
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8003594
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564028
ethyl 2,5-dimethyl-1-[2-(4-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 8006583
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911807
ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46611159
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2417027
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7404874
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2511135
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18099034
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethoxy]ethyl]pyrrole-3-carboxylate
CID 8979392
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7153111
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 46684781

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate (CID 46561306) is ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate?
The InChIKey is DKPUGTSIACCHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-4-31-23(29)20-13-16(2)26(17(20)3)14-22(28)32-15-21(27)24-18-5-7-19(8-6-18)25-9-11-30-12-10-25/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,24,27).
What are the key properties of ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 46561306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).