[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C18H19N3O5 — CID 9199745

IUPAC[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)c1cnc(C)cn1
InChIInChI=1S/C18H19N3O5/c1-3-21(9-13-4-5-15-16(6-13)26-11-25-15)17(22)10-24-18(23)14-8-19-12(2)7-20-14/h4-8H,3,9-11H2,1-2H3
InChIKeyDIOBUWXLDKDZTN-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.72
Rot. Bonds6

About [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 9199745) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID9199745
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)c1cnc(C)cn1
InChIInChI=1S/C18H19N3O5/c1-3-21(9-13-4-5-15-16(6-13)26-11-25-15)17(22)10-24-18(23)14-8-19-12(2)7-20-14/h4-8H,3,9-11H2,1-2H3
InChIKeyDIOBUWXLDKDZTN-UHFFFAOYSA-N
XLogP1.72
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511688
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196483
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008596
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203020
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847613
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510323
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524537
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011192
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
CID 47335003
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018605

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 9199745) is [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)c1cnc(C)cn1.
What is the InChIKey of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is DIOBUWXLDKDZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-3-21(9-13-4-5-15-16(6-13)26-11-25-15)17(22)10-24-18(23)14-8-19-12(2)7-20-14/h4-8H,3,9-11H2,1-2H3.
What are the key properties of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 9199745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).