2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate

C23H31N5O2 — CID 663230

IUPAC2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
SMILESCCC(CC)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIInChI=1S/C23H31N5O2/c1-4-17(5-2)16-30-23(29)18(15-24)21-22(28-13-11-27(6-3)12-14-28)26-20-10-8-7-9-19(20)25-21/h7-10,17-18H,4-6,11-14,16H2,1-3H3
InChIKeyACIVIROIWGZWTE-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.36
Rot. Bonds8

About 2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate

2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate (PubChem CID 663230) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate.

Molecular Properties

Compound Name2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
PubChem CID663230
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
SMILESCCC(CC)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIInChI=1S/C23H31N5O2/c1-4-17(5-2)16-30-23(29)18(15-24)21-22(28-13-11-27(6-3)12-14-28)26-20-10-8-7-9-19(20)25-21/h7-10,17-18H,4-6,11-14,16H2,1-3H3
InChIKeyACIVIROIWGZWTE-UHFFFAOYSA-N
XLogP3.36
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The IUPAC name of 2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate (CID 663230) is 2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate.
What is the SMILES notation for 2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The canonical SMILES for 2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate is CCC(CC)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1.
What is the InChIKey of 2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The InChIKey is ACIVIROIWGZWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-4-17(5-2)16-30-23(29)18(15-24)21-22(28-13-11-27(6-3)12-14-28)26-20-10-8-7-9-19(20)25-21/h7-10,17-18H,4-6,11-14,16H2,1-3H3.
What are the key properties of 2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate has a molecular weight of 409.53 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate is sourced from PubChem (CID 663230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).