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

C20H21NO6 — CID 2126274

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO6/c1-24-16-6-2-14(3-7-16)5-9-20(23)25-12-19(22)21-11-15-4-8-17-18(10-15)27-13-26-17/h2-4,6-8,10H,5,9,11-13H2,1H3,(H,21,22)
InChIKeySGVIAEZDXOUKMJ-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.22
Rot. Bonds8

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

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 2126274) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
PubChem CID2126274
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO6/c1-24-16-6-2-14(3-7-16)5-9-20(23)25-12-19(22)21-11-15-4-8-17-18(10-15)27-13-26-17/h2-4,6-8,10H,5,9,11-13H2,1H3,(H,21,22)
InChIKeySGVIAEZDXOUKMJ-UHFFFAOYSA-N
XLogP2.22
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4785230
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 25291511
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4790198
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556909
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8808331

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (CID 2126274) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is SGVIAEZDXOUKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-24-16-6-2-14(3-7-16)5-9-20(23)25-12-19(22)21-11-15-4-8-17-18(10-15)27-13-26-17/h2-4,6-8,10H,5,9,11-13H2,1H3,(H,21,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 371.39 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 2126274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).