ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate

C21H28N4O2 — CID 6800621

IUPACethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate
SMILESCCCCN(CCCC)C1=Nc2ccccc2NC1=C(C#N)C(=O)OCC
InChIInChI=1S/C21H28N4O2/c1-4-7-13-25(14-8-5-2)20-19(16(15-22)21(26)27-6-3)23-17-11-9-10-12-18(17)24-20/h9-12,23H,4-8,13-14H2,1-3H3
InChIKeyFWXZYEGOGCZBPL-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.39
Rot. Bonds8

About ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate

ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate (PubChem CID 6800621) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate
PubChem CID6800621
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nameethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate
SMILESCCCCN(CCCC)C1=Nc2ccccc2NC1=C(C#N)C(=O)OCC
InChIInChI=1S/C21H28N4O2/c1-4-7-13-25(14-8-5-2)20-19(16(15-22)21(26)27-6-3)23-17-11-9-10-12-18(17)24-20/h9-12,23H,4-8,13-14H2,1-3H3
InChIKeyFWXZYEGOGCZBPL-UHFFFAOYSA-N
XLogP4.39
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate (CID 6800621) is ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate is CCCCN(CCCC)C1=Nc2ccccc2NC1=C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate?
The InChIKey is FWXZYEGOGCZBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-7-13-25(14-8-5-2)20-19(16(15-22)21(26)27-6-3)23-17-11-9-10-12-18(17)24-20/h9-12,23H,4-8,13-14H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate?
ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate has a molecular weight of 368.48 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate is sourced from PubChem (CID 6800621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).