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

C22H29N5O2 — CID 3792511

IUPAC2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
SMILESCCC(C)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIInChI=1S/C22H29N5O2/c1-4-16(3)15-29-22(28)17(14-23)20-21(27-12-10-26(5-2)11-13-27)25-19-9-7-6-8-18(19)24-20/h6-9,16-17H,4-5,10-13,15H2,1-3H3
InChIKeyFVDICPYKECYOPI-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.97
Rot. Bonds7

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

2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate (PubChem CID 3792511) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate.

Molecular Properties

Compound Name2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
PubChem CID3792511
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
SMILESCCC(C)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIInChI=1S/C22H29N5O2/c1-4-16(3)15-29-22(28)17(14-23)20-21(27-12-10-26(5-2)11-13-27)25-19-9-7-6-8-18(19)24-20/h6-9,16-17H,4-5,10-13,15H2,1-3H3
InChIKeyFVDICPYKECYOPI-UHFFFAOYSA-N
XLogP2.97
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The IUPAC name of 2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate (CID 3792511) is 2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate.
What is the SMILES notation for 2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The canonical SMILES for 2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate is CCC(C)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1.
What is the InChIKey of 2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The InChIKey is FVDICPYKECYOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-4-16(3)15-29-22(28)17(14-23)20-21(27-12-10-26(5-2)11-13-27)25-19-9-7-6-8-18(19)24-20/h6-9,16-17H,4-5,10-13,15H2,1-3H3.
What are the key properties of 2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate has a molecular weight of 395.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate is sourced from PubChem (CID 3792511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).