[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C23H21N3O3 — CID 8940274

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1C
InChIInChI=1S/C23H21N3O3/c1-3-19-15(2)22(18-6-4-5-7-20(18)26-19)23(28)29-14-21(27)25-17-10-8-16(9-11-17)12-13-24/h4-11H,3,12,14H2,1-2H3,(H,25,27)
InChIKeyABOJZZXKPJEAOJ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.97
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 8940274) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID8940274
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1C
InChIInChI=1S/C23H21N3O3/c1-3-19-15(2)22(18-6-4-5-7-20(18)26-19)23(28)29-14-21(27)25-17-10-8-16(9-11-17)12-13-24/h4-11H,3,12,14H2,1-2H3,(H,25,27)
InChIKeyABOJZZXKPJEAOJ-UHFFFAOYSA-N
XLogP3.97
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7628098
[2-(methylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2417862
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592643
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23933540
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668101
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847154
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2091899
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2428274
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847118
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8907885
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592750
[2-(dimethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2092337

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 8940274) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1C.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is ABOJZZXKPJEAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-3-19-15(2)22(18-6-4-5-7-20(18)26-19)23(28)29-14-21(27)25-17-10-8-16(9-11-17)12-13-24/h4-11H,3,12,14H2,1-2H3,(H,25,27).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 8940274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).