[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate

C22H19N3O3 — CID 71851480

IUPAC[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
SMILESCC(OC(=O)c1cccc2cccnc12)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C22H19N3O3/c1-16(21(26)25(15-7-13-23)18-10-3-2-4-11-18)28-22(27)19-12-5-8-17-9-6-14-24-20(17)19/h2-6,8-12,14,16H,7,15H2,1H3
InChIKeyJTHBKIVLLXWBQZ-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.73
Rot. Bonds6

About [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate (PubChem CID 71851480) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate.

Molecular Properties

Compound Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
PubChem CID71851480
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
SMILESCC(OC(=O)c1cccc2cccnc12)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C22H19N3O3/c1-16(21(26)25(15-7-13-23)18-10-3-2-4-11-18)28-22(27)19-12-5-8-17-9-6-14-24-20(17)19/h2-6,8-12,14,16H,7,15H2,1H3
InChIKeyJTHBKIVLLXWBQZ-UHFFFAOYSA-N
XLogP3.73
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648417
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835313
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 55528324
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 42900205
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642439
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 55704169
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
CID 55562675

Frequently Asked Questions

What is the IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate?
The IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate (CID 71851480) is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate.
What is the SMILES notation for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate?
The canonical SMILES for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate is CC(OC(=O)c1cccc2cccnc12)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate?
The InChIKey is JTHBKIVLLXWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-16(21(26)25(15-7-13-23)18-10-3-2-4-11-18)28-22(27)19-12-5-8-17-9-6-14-24-20(17)19/h2-6,8-12,14,16H,7,15H2,1H3.
What are the key properties of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate?
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate is sourced from PubChem (CID 71851480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).