[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate

C22H21N3O3 — CID 18270385

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cnc2ccccc2n1
InChIInChI=1S/C22H21N3O3/c1-2-25(15-17-8-4-3-5-9-17)21(26)16-28-22(27)13-12-18-14-23-19-10-6-7-11-20(19)24-18/h3-14H,2,15-16H2,1H3/b13-12+
InChIKeyBKVWNMLLTBHHBV-OUKQBFOZSA-N
MW375.43 g/mol
LogP3.23
Rot. Bonds7

About [2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate

[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate (PubChem CID 18270385) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
PubChem CID18270385
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cnc2ccccc2n1
InChIInChI=1S/C22H21N3O3/c1-2-25(15-17-8-4-3-5-9-17)21(26)16-28-22(27)13-12-18-14-23-19-10-6-7-11-20(19)24-18/h3-14H,2,15-16H2,1H3/b13-12+
InChIKeyBKVWNMLLTBHHBV-OUKQBFOZSA-N
XLogP3.23
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860757
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 6591501
[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623836
(E)-N-(cyanomethyl)-N-ethyl-3-quinoxalin-2-ylprop-2-enamide
CID 75418095
[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607788
N-[2-(dimethylamino)ethyl]-N-[(3-hydroxyphenyl)methyl]-3-quinoxalin-2-ylprop-2-enamide
CID 71847025
ethyl 4-[2-[benzyl(ethyl)amino]-2-oxoethoxy]quinazoline-2-carboxylate
CID 95923363
[2-[benzyl(ethyl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889975
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 2508704
(E)-N-(2-methylbutan-2-yl)-3-quinoxalin-2-ylprop-2-enamide
CID 2447060
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 6306555
N,N-dimethyl-2-[4-[(E)-3-quinoxalin-2-ylprop-2-enoyl]phenoxy]acetamide
CID 9033770

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate (CID 18270385) is [2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate is CCN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cnc2ccccc2n1.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The InChIKey is BKVWNMLLTBHHBV-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-2-25(15-17-8-4-3-5-9-17)21(26)16-28-22(27)13-12-18-14-23-19-10-6-7-11-20(19)24-18/h3-14H,2,15-16H2,1H3/b13-12+.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate has a molecular weight of 375.43 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate is sourced from PubChem (CID 18270385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).