[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

C21H17N3O4 — CID 2417566

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C21H17N3O4/c22-11-6-12-24(15-7-2-1-3-8-15)20(26)14-28-21(27)17-13-19(25)23-18-10-5-4-9-16(17)18/h1-5,7-10,13H,6,12,14H2,(H,23,25)
InChIKeyRZIMGTLAHOFPIH-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.63
Rot. Bonds6

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 2417566) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID2417566
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C21H17N3O4/c22-11-6-12-24(15-7-2-1-3-8-15)20(26)14-28-21(27)17-13-19(25)23-18-10-5-4-9-16(17)18/h1-5,7-10,13H,6,12,14H2,(H,23,25)
InChIKeyRZIMGTLAHOFPIH-UHFFFAOYSA-N
XLogP2.63
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Oxo-2-phenylethyl 2-hydroxyquinoline-4-carboxylate
CID 684408
2-(4-Methylphenyl)-2-oxoethyl 2-hydroxy-4-quinolinecarboxylate
CID 955509
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate
CID 2337918
[2-oxo-2-(2-phenylethylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2358098
[2-(2-Cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2371113
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 4305010
[2-(N-cyclohexylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654095
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 16392702
Pentyl 2-oxo-1,2-dihydroquinoline-4-carboxylate
CID 660585
2-Amino-benzoic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 1089231
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2087561
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2370487

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 2417566) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is N#CCCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is RZIMGTLAHOFPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c22-11-6-12-24(15-7-2-1-3-8-15)20(26)14-28-21(27)17-13-19(25)23-18-10-5-4-9-16(17)18/h1-5,7-10,13H,6,12,14H2,(H,23,25).
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 2417566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).