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

C20H21NO7 — CID 2436664

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H21NO7/c1-24-15-5-3-13(7-17(15)25-2)9-20(23)26-11-19(22)21-10-14-4-6-16-18(8-14)28-12-27-16/h3-8H,9-12H2,1-2H3,(H,21,22)
InChIKeyGHWPNCQNAOMGCQ-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.83
Rot. Bonds8

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

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 2436664) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID2436664
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H21NO7/c1-24-15-5-3-13(7-17(15)25-2)9-20(23)26-11-19(22)21-10-14-4-6-16-18(8-14)28-12-27-16/h3-8H,9-12H2,1-2H3,(H,21,22)
InChIKeyGHWPNCQNAOMGCQ-UHFFFAOYSA-N
XLogP1.83
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335947
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028209
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 2436664) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is GHWPNCQNAOMGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-24-15-5-3-13(7-17(15)25-2)9-20(23)26-11-19(22)21-10-14-4-6-16-18(8-14)28-12-27-16/h3-8H,9-12H2,1-2H3,(H,21,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 387.39 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 2436664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).