ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate

C21H28N4O2 — CID 6809138

IUPACethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1Nc2ccccc2N=C1N(CC(C)C)CC(C)C
InChIInChI=1S/C21H28N4O2/c1-6-27-21(26)16(11-22)19-20(25(12-14(2)3)13-15(4)5)24-18-10-8-7-9-17(18)23-19/h7-10,14-15,23H,6,12-13H2,1-5H3
InChIKeyXDOVCELIHLXKAK-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.10
Rot. Bonds6

About ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate

ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate (PubChem CID 6809138) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate
PubChem CID6809138
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nameethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1Nc2ccccc2N=C1N(CC(C)C)CC(C)C
InChIInChI=1S/C21H28N4O2/c1-6-27-21(26)16(11-22)19-20(25(12-14(2)3)13-15(4)5)24-18-10-8-7-9-17(18)23-19/h7-10,14-15,23H,6,12-13H2,1-5H3
InChIKeyXDOVCELIHLXKAK-UHFFFAOYSA-N
XLogP4.10
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 4-amino-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
CID 2384405
ethyl (2E)-2-cyano-3-[4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 1834626
ethyl (2E)-2-cyano-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 1835877
ethyl (2Z)-2-cyano-2-(1H-quinoxalin-2-ylidene)acetate
CID 5600879
ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
CID 3960103
(2E)-2-[3-(dibutylamino)quinoxalin-2-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile
CID 5898101
(2E)-2-{3-[bis(2-methylpropyl)amino]quinoxalin-2-yl}-3-ethoxy-3-hydroxyprop-2-enenitrile
CID 5389108
ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate
CID 6800369
ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate
CID 6800621
cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 135348674
cyclohexylmethyl (2Z)-2-cyano-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 135348727
cyclohexylmethyl (2Z)-2-cyano-2-(6-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 135348754

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate?
The IUPAC name of ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate (CID 6809138) is ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate is CCOC(=O)C(C#N)=C1Nc2ccccc2N=C1N(CC(C)C)CC(C)C.
What is the InChIKey of ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate?
The InChIKey is XDOVCELIHLXKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-6-27-21(26)16(11-22)19-20(25(12-14(2)3)13-15(4)5)24-18-10-8-7-9-17(18)23-19/h7-10,14-15,23H,6,12-13H2,1-5H3.
What are the key properties of ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate?
ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate has a molecular weight of 368.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[bis(2-methylpropyl)amino]-1H-quinoxalin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 6809138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).