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

C23H31N5O2 — CID 662260

IUPAChexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
SMILESCCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIInChI=1S/C23H31N5O2/c1-3-5-6-9-16-30-23(29)18(17-24)21-22(28-14-12-27(4-2)13-15-28)26-20-11-8-7-10-19(20)25-21/h7-8,10-11,18H,3-6,9,12-16H2,1-2H3
InChIKeyLESCIQXAQACJGP-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.50
Rot. Bonds9

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

hexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate (PubChem CID 662260) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is hexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate.

Molecular Properties

Compound Namehexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
PubChem CID662260
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Namehexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
SMILESCCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIInChI=1S/C23H31N5O2/c1-3-5-6-9-16-30-23(29)18(17-24)21-22(28-14-12-27(4-2)13-15-28)26-20-11-8-7-10-19(20)25-21/h7-8,10-11,18H,3-6,9,12-16H2,1-2H3
InChIKeyLESCIQXAQACJGP-UHFFFAOYSA-N
XLogP3.50
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The IUPAC name of hexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate (CID 662260) is hexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate.
What is the SMILES notation for hexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The canonical SMILES for hexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate is CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1.
What is the InChIKey of hexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
The InChIKey is LESCIQXAQACJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-3-5-6-9-16-30-23(29)18(17-24)21-22(28-14-12-27(4-2)13-15-28)26-20-11-8-7-10-19(20)25-21/h7-8,10-11,18H,3-6,9,12-16H2,1-2H3.
What are the key properties of hexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate?
hexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate has a molecular weight of 409.53 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate is sourced from PubChem (CID 662260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).