[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C22H29N3O7 — CID 4854269

IUPAC[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c(C)noc1C
InChIInChI=1S/C22H29N3O7/c1-5-29-18-12-17(25-7-9-28-10-8-25)19(30-6-2)11-16(18)23-20(26)13-31-22(27)21-14(3)24-32-15(21)4/h11-12H,5-10,13H2,1-4H3,(H,23,26)
InChIKeyOLAUDDYFXCTHKW-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.72
Rot. Bonds9

About [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 4854269) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID4854269
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c(C)noc1C
InChIInChI=1S/C22H29N3O7/c1-5-29-18-12-17(25-7-9-28-10-8-25)19(30-6-2)11-16(18)23-20(26)13-31-22(27)21-14(3)24-32-15(21)4/h11-12H,5-10,13H2,1-4H3,(H,23,26)
InChIKeyOLAUDDYFXCTHKW-UHFFFAOYSA-N
XLogP2.72
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 4847472
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 16539860
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5205495
2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506026
[2-(2-ethoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682126
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506271
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
2-butoxy-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3508709
ethyl 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetate
CID 7952651
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7395843
2-(4-chloro-2-methylphenoxy)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 4805862

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 4854269) is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c(C)noc1C.
What is the InChIKey of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is OLAUDDYFXCTHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-5-29-18-12-17(25-7-9-28-10-8-25)19(30-6-2)11-16(18)23-20(26)13-31-22(27)21-14(3)24-32-15(21)4/h11-12H,5-10,13H2,1-4H3,(H,23,26).
What are the key properties of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 4854269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).