2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine

C42H55ClN10O4 — CID 165055559

IUPAC2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine
SMILESC1CNCCN1.CCC(CC)COC(=O)/C(C#N)=C1\Nc2ccccc2N=C1Cl.CCC(CC)COC(=O)/C(C#N)=C1\Nc2ccccc2N=C1N1CCNCC1
InChIInChI=1S/C21H27N5O2.C17H18ClN3O2.C4H10N2/c1-3-15(4-2)14-28-21(27)16(13-22)19-20(26-11-9-23-10-12-26)25-18-8-6-5-7-17(18)24-19;1-3-11(4-2)10-23-17(22)12(9-19)15-16(18)21-14-8-6-5-7-13(14)20-15;1-2-6-4-3-5-1/h5-8,15,23-24H,3-4,9-12,14H2,1-2H3;5-8,11,20H,3-4,10H2,1-2H3;5-6H,1-4H2/b19-16-;15-12-;
InChIKeyQIWJCYDXMPDVEG-LHIYORECSA-N
MW799.42 g/mol
LogP6.12
Rot. Bonds10

About 2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine

2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine (PubChem CID 165055559) has the molecular formula C42H55ClN10O4 and a molecular weight of 799.42 g/mol. Its IUPAC name is 2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine.

Molecular Properties

Compound Name2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine
PubChem CID165055559
Molecular FormulaC42H55ClN10O4
Molecular Weight799.42 g/mol
Exact Mass798.41
IUPAC Name2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine
SMILESC1CNCCN1.CCC(CC)COC(=O)/C(C#N)=C1\Nc2ccccc2N=C1Cl.CCC(CC)COC(=O)/C(C#N)=C1\Nc2ccccc2N=C1N1CCNCC1
InChIInChI=1S/C21H27N5O2.C17H18ClN3O2.C4H10N2/c1-3-15(4-2)14-28-21(27)16(13-22)19-20(26-11-9-23-10-12-26)25-18-8-6-5-7-17(18)24-19;1-3-11(4-2)10-23-17(22)12(9-19)15-16(18)21-14-8-6-5-7-13(14)20-15;1-2-6-4-3-5-1/h5-8,15,23-24H,3-4,9-12,14H2,1-2H3;5-8,11,20H,3-4,10H2,1-2H3;5-6H,1-4H2/b19-16-;15-12-;
InChIKeyQIWJCYDXMPDVEG-LHIYORECSA-N
XLogP6.12
TPSA188.29 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.42
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine?
The IUPAC name of 2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine (CID 165055559) is 2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine.
What is the SMILES notation for 2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine?
The canonical SMILES for 2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine is C1CNCCN1.CCC(CC)COC(=O)/C(C#N)=C1\Nc2ccccc2N=C1Cl.CCC(CC)COC(=O)/C(C#N)=C1\Nc2ccccc2N=C1N1CCNCC1.
What is the InChIKey of 2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine?
The InChIKey is QIWJCYDXMPDVEG-LHIYORECSA-N. The full InChI is InChI=1S/C21H27N5O2.C17H18ClN3O2.C4H10N2/c1-3-15(4-2)14-28-21(27)16(13-22)19-20(26-11-9-23-10-12-26)25-18-8-6-5-7-17(18)24-19;1-3-11(4-2)10-23-17(22)12(9-19)15-16(18)21-14-8-6-5-7-13(14)20-15;1-2-6-4-3-5-1/h5-8,15,23-24H,3-4,9-12,14H2,1-2H3;5-8,11,20H,3-4,10H2,1-2H3;5-6H,1-4H2/b19-16-;15-12-;.
What are the key properties of 2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine?
2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine has a molecular weight of 799.42 g/mol, XLogP of 6.12, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine is sourced from PubChem (CID 165055559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).