2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate

C28H33N5O2 — CID 135348637

IUPAC2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate
SMILESCCC(CC)COC(=O)/C(C#N)=C1/Nc2ccccc2N=C1N1CCNC(Cc2ccccc2)C1
InChIInChI=1S/C28H33N5O2/c1-3-20(4-2)19-35-28(34)23(17-29)26-27(32-25-13-9-8-12-24(25)31-26)33-15-14-30-22(18-33)16-21-10-6-5-7-11-21/h5-13,20,22,30-31H,3-4,14-16,18-19H2,1-2H3/b26-23+
InChIKeyBSLXBGRVEWHBDY-WNAAXNPUSA-N
MW471.61 g/mol
LogP4.42
Rot. Bonds7

About 2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate

2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate (PubChem CID 135348637) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Name2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate
PubChem CID135348637
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate
SMILESCCC(CC)COC(=O)/C(C#N)=C1/Nc2ccccc2N=C1N1CCNC(Cc2ccccc2)C1
InChIInChI=1S/C28H33N5O2/c1-3-20(4-2)19-35-28(34)23(17-29)26-27(32-25-13-9-8-12-24(25)31-26)33-15-14-30-22(18-33)16-21-10-6-5-7-11-21/h5-13,20,22,30-31H,3-4,14-16,18-19H2,1-2H3/b26-23+
InChIKeyBSLXBGRVEWHBDY-WNAAXNPUSA-N
XLogP4.42
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate with MolForge

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Related Compounds

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
methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 134103035
(2Z)-N-benzyl-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetamide
CID 135348739
4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932117
9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 58860620
2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
CID 173174456
2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151
2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932039
2-methylpropyl 3-benzylpiperazine-1-carboxylate
CID 82248433
methyl 2-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072865
methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate
CID 45072871
2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate
CID 154032403

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate?
The IUPAC name of 2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate (CID 135348637) is 2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for 2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for 2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate is CCC(CC)COC(=O)/C(C#N)=C1/Nc2ccccc2N=C1N1CCNC(Cc2ccccc2)C1.
What is the InChIKey of 2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate?
The InChIKey is BSLXBGRVEWHBDY-WNAAXNPUSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-3-20(4-2)19-35-28(34)23(17-29)26-27(32-25-13-9-8-12-24(25)31-26)33-15-14-30-22(18-33)16-21-10-6-5-7-11-21/h5-13,20,22,30-31H,3-4,14-16,18-19H2,1-2H3/b26-23+.
What are the key properties of 2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate?
2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate has a molecular weight of 471.61 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2E)-2-[3-(3-benzylpiperazin-1-yl)-1H-quinoxalin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 135348637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).