[2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate

C20H22N2O7 — CID 2105080

IUPAC[2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1
InChIInChI=1S/C20H22N2O7/c1-21-18(23)11-29-20(25)13-8-9-16(17(10-13)27-3)28-12-19(24)22-14-6-4-5-7-15(14)26-2/h4-10H,11-12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyBEESLILNUQSVEQ-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.62
Rot. Bonds9

About [2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate

[2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 2105080) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
PubChem CID2105080
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1
InChIInChI=1S/C20H22N2O7/c1-21-18(23)11-29-20(25)13-8-9-16(17(10-13)27-3)28-12-19(24)22-14-6-4-5-7-15(14)26-2/h4-10H,11-12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyBEESLILNUQSVEQ-UHFFFAOYSA-N
XLogP1.62
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate (CID 2105080) is [2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate is CNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is BEESLILNUQSVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-21-18(23)11-29-20(25)13-8-9-16(17(10-13)27-3)28-12-19(24)22-14-6-4-5-7-15(14)26-2/h4-10H,11-12H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of [2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
[2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate has a molecular weight of 402.40 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 2105080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).