[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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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).