[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C18H21N3O5 — CID 2356467

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1OC
InChIInChI=1S/C18H21N3O5/c1-12-9-21-14(10-20-12)18(23)26-11-17(22)19-7-6-13-4-5-15(24-2)16(8-13)25-3/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,22)
InChIKeyVWNURLMOQLQHOD-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.32
Rot. Bonds8

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2356467) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2356467
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1OC
InChIInChI=1S/C18H21N3O5/c1-12-9-21-14(10-20-12)18(23)26-11-17(22)19-7-6-13-4-5-15(24-2)16(8-13)25-3/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,22)
InChIKeyVWNURLMOQLQHOD-UHFFFAOYSA-N
XLogP1.32
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2356467) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is VWNURLMOQLQHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-12-9-21-14(10-20-12)18(23)26-11-17(22)19-7-6-13-4-5-15(24-2)16(8-13)25-3/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,22).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2356467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).