2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate

C25H30N2O8 — CID 56506026

IUPAC2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C25H30N2O8/c1-4-33-21-15-20(27-10-12-32-13-11-27)22(34-5-2)14-19(21)26-23(28)16-35-25(30)18-9-7-6-8-17(18)24(29)31-3/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,26,28)
InChIKeySCYKCOZADKIWQK-UHFFFAOYSA-N
MW486.52 g/mol
LogP2.90
Rot. Bonds10

About 2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 56506026) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID56506026
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C25H30N2O8/c1-4-33-21-15-20(27-10-12-32-13-11-27)22(34-5-2)14-19(21)26-23(28)16-35-25(30)18-9-7-6-8-17(18)24(29)31-3/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,26,28)
InChIKeySCYKCOZADKIWQK-UHFFFAOYSA-N
XLogP2.90
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 16539860
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506271
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 4832648
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4854269
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-fluorobenzamide
CID 2439401
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 18209443
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)naphthalene-1-carboxamide
CID 9079458
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5205495
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 4847472
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

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 56506026) is 2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of 2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is SCYKCOZADKIWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-4-33-21-15-20(27-10-12-32-13-11-27)22(34-5-2)14-19(21)26-23(28)16-35-25(30)18-9-7-6-8-17(18)24(29)31-3/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,26,28).
What are the key properties of 2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 486.52 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 56506026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).