3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate

C20H21NO6 — CID 46860665

IUPAC3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(=O)NC(C)c2ccc(OC)cc2)c1
InChIInChI=1S/C20H21NO6/c1-13(14-7-9-17(25-2)10-8-14)21-18(22)12-27-20(24)16-6-4-5-15(11-16)19(23)26-3/h4-11,13H,12H2,1-3H3,(H,21,22)
InChIKeyDEHCERLXOHXKKL-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.52
Rot. Bonds7

About 3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate

3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 46860665) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID46860665
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(=O)NC(C)c2ccc(OC)cc2)c1
InChIInChI=1S/C20H21NO6/c1-13(14-7-9-17(25-2)10-8-14)21-18(22)12-27-20(24)16-6-4-5-15(11-16)19(23)26-3/h4-11,13H,12H2,1-3H3,(H,21,22)
InChIKeyDEHCERLXOHXKKL-UHFFFAOYSA-N
XLogP2.52
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 46860550
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860533
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate
CID 9019237
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 95181082
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 46924888
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 50929606
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290592
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 46860579
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8529565
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 50929744

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate (CID 46860665) is 3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OCC(=O)NC(C)c2ccc(OC)cc2)c1.
What is the InChIKey of 3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is DEHCERLXOHXKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-13(14-7-9-17(25-2)10-8-14)21-18(22)12-27-20(24)16-6-4-5-15(11-16)19(23)26-3/h4-11,13H,12H2,1-3H3,(H,21,22).
What are the key properties of 3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 371.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 46860665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).