[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate

C20H15N3O3 — CID 2454944

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C#N)c2ccccc2n1
InChIInChI=1S/C20H15N3O3/c1-13-10-16(15-7-3-5-9-18(15)22-13)20(25)26-12-19(24)23-17-8-4-2-6-14(17)11-21/h2-10H,12H2,1H3,(H,23,24)
InChIKeyNMRQJWKOXQTVHI-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.21
Rot. Bonds4

About [2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 2454944) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID2454944
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C#N)c2ccccc2n1
InChIInChI=1S/C20H15N3O3/c1-13-10-16(15-7-3-5-9-18(15)22-13)20(25)26-12-19(24)23-17-8-4-2-6-14(17)11-21/h2-10H,12H2,1H3,(H,23,24)
InChIKeyNMRQJWKOXQTVHI-UHFFFAOYSA-N
XLogP3.21
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528678
[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2353532
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484632
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7351421
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2105198
3-[[2-(2-methylquinoline-4-carbonyl)oxyacetyl]amino]benzoic acid
CID 23913779
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 8577430
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484664
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 845169
[2-(2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812305
[2-(2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2417801

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 2454944) is [2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccccc2C#N)c2ccccc2n1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is NMRQJWKOXQTVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-13-10-16(15-7-3-5-9-18(15)22-13)20(25)26-12-19(24)23-17-8-4-2-6-14(17)11-21/h2-10H,12H2,1H3,(H,23,24).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2454944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).