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

C21H23NO7 — CID 2561903

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C21H23NO7/c1-3-25-16-8-6-15(10-19(16)26-4-2)21(24)27-12-20(23)22-11-14-5-7-17-18(9-14)29-13-28-17/h5-10H,3-4,11-13H2,1-2H3,(H,22,23)
InChIKeyJHJHLWMBMBXVEY-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.69
Rot. Bonds9

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

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate (PubChem CID 2561903) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
PubChem CID2561903
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C21H23NO7/c1-3-25-16-8-6-15(10-19(16)26-4-2)21(24)27-12-20(23)22-11-14-5-7-17-18(9-14)29-13-28-17/h5-10H,3-4,11-13H2,1-2H3,(H,22,23)
InChIKeyJHJHLWMBMBXVEY-UHFFFAOYSA-N
XLogP2.69
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064634
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535407
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335947
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8572698
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 2646544

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate (CID 2561903) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1OCC.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate?
The InChIKey is JHJHLWMBMBXVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-3-25-16-8-6-15(10-19(16)26-4-2)21(24)27-12-20(23)22-11-14-5-7-17-18(9-14)29-13-28-17/h5-10H,3-4,11-13H2,1-2H3,(H,22,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate has a molecular weight of 401.42 g/mol, XLogP of 2.69, 9 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] 3,4-diethoxybenzoate is sourced from PubChem (CID 2561903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).