2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

C25H27N5O3 — CID 660374

IUPAC2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESCOCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H27N5O3/c1-32-15-16-33-25(31)20(17-26)23-24(28-22-10-6-5-9-21(22)27-23)30-13-11-29(12-14-30)18-19-7-3-2-4-8-19/h2-10,20H,11-16,18H2,1H3
InChIKeyFIXHZJOAPUMNOS-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.75
Rot. Bonds8

About 2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 660374) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
PubChem CID660374
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESCOCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H27N5O3/c1-32-15-16-33-25(31)20(17-26)23-24(28-22-10-6-5-9-21(22)27-23)30-13-11-29(12-14-30)18-19-7-3-2-4-8-19/h2-10,20H,11-16,18H2,1H3
InChIKeyFIXHZJOAPUMNOS-UHFFFAOYSA-N
XLogP2.75
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 663281
Cyclohexyl 2-cyano-2-(3-(4-methylpiperazin-1-yl)quinoxalin-2-yl)acetate
CID 662387
2-Ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 663230
2-cyano-2-(3-morpholinoquinoxalin-2-yl)-N-phenethylacetamide
CID 659428
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide
CID 659633
Ethyl 4-(3-(1-cyano-2-oxo-2-(phenethylamino)ethyl)quinoxalin-2-yl)piperazine-1-carboxylate
CID 659673
Methyl 1-(3-(1-cyano-2-oxo-2-(phenethylamino)ethyl)quinoxalin-2-yl)piperidine-4-carboxylate
CID 659743
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide
CID 659806
1-[3-[1-Cyano-2-oxo-2-[(phenylmethyl)amino]ethyl]-2-quinoxalinyl]-3-piperidinecarboxylic acid ethyl ester
CID 660313
1-Methoxypropan-2-yl cyano[3-(dipropylamino)quinoxalin-2-yl]acetate
CID 660397
Propan-2-yl 2-cyano-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetate
CID 660457
Propan-2-yl [3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl](cyano)acetate
CID 660522

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The IUPAC name of 2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (CID 660374) is 2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.
What is the SMILES notation for 2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The canonical SMILES for 2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The InChIKey is FIXHZJOAPUMNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-32-15-16-33-25(31)20(17-26)23-24(28-22-10-6-5-9-21(22)27-23)30-13-11-29(12-14-30)18-19-7-3-2-4-8-19/h2-10,20H,11-16,18H2,1H3.
What are the key properties of 2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 445.52 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 660374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).