[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

C20H21NO8 — CID 2335947

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(OC)c1OC
InChIInChI=1S/C20H21NO8/c1-24-15-7-5-13(18(25-2)19(15)26-3)20(23)27-10-17(22)21-9-12-4-6-14-16(8-12)29-11-28-14/h4-8H,9-11H2,1-3H3,(H,21,22)
InChIKeyCPMUNTBMOWACRG-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.91
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 2335947) has the molecular formula C20H21NO8 and a molecular weight of 403.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID2335947
Molecular FormulaC20H21NO8
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(OC)c1OC
InChIInChI=1S/C20H21NO8/c1-24-15-7-5-13(18(25-2)19(15)26-3)20(23)27-10-17(22)21-9-12-4-6-14-16(8-12)29-11-28-14/h4-8H,9-11H2,1-3H3,(H,21,22)
InChIKeyCPMUNTBMOWACRG-UHFFFAOYSA-N
XLogP1.91
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837292
[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335043
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540306
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 2503358
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855028

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 2335947) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(OC)c1OC.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is CPMUNTBMOWACRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO8/c1-24-15-7-5-13(18(25-2)19(15)26-3)20(23)27-10-17(22)21-9-12-4-6-14-16(8-12)29-11-28-14/h4-8H,9-11H2,1-3H3,(H,21,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 403.39 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 2335947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).