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

C19H19NO5 — CID 2435622

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C19H19NO5/c1-12-4-3-5-15(13(12)2)19(22)23-10-18(21)20-9-14-6-7-16-17(8-14)25-11-24-16/h3-8H,9-11H2,1-2H3,(H,20,21)
InChIKeyRILNYDOQIIWECL-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.51
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate (PubChem CID 2435622) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate
PubChem CID2435622
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C19H19NO5/c1-12-4-3-5-15(13(12)2)19(22)23-10-18(21)20-9-14-6-7-16-17(8-14)25-11-24-16/h3-8H,9-11H2,1-2H3,(H,20,21)
InChIKeyRILNYDOQIIWECL-UHFFFAOYSA-N
XLogP2.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
Ethyl 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4289057
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
CID 673798
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
CID 789880
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127
N-(2-methoxybenzyl)-1,3-benzodioxole-5-carboxamide
CID 876826
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-benzamidoacetate
CID 2352010
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 2362163
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2376789

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate (CID 2435622) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate?
The InChIKey is RILNYDOQIIWECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-4-3-5-15(13(12)2)19(22)23-10-18(21)20-9-14-6-7-16-17(8-14)25-11-24-16/h3-8H,9-11H2,1-2H3,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate has a molecular weight of 341.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 2435622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).