[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate

C22H22N2O3 — CID 46811721

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)CCc2ccc3ccccc3n2)c1
InChIInChI=1S/C22H22N2O3/c1-15-6-5-8-19(14-15)24-22(26)16(2)27-21(25)13-12-18-11-10-17-7-3-4-9-20(17)23-18/h3-11,14,16H,12-13H2,1-2H3,(H,24,26)
InChIKeyQTWKELJVXHMLMR-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.05
Rot. Bonds6

About [1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate

[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate (PubChem CID 46811721) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
PubChem CID46811721
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)CCc2ccc3ccccc3n2)c1
InChIInChI=1S/C22H22N2O3/c1-15-6-5-8-19(14-15)24-22(26)16(2)27-21(25)13-12-18-11-10-17-7-3-4-9-20(17)23-18/h3-11,14,16H,12-13H2,1-2H3,(H,24,26)
InChIKeyQTWKELJVXHMLMR-UHFFFAOYSA-N
XLogP4.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 29486179
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846973
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 55367803
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811609
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896022
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811541
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532681
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874773
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-(naphthalene-2-carbonylamino)acetate
CID 42902368
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 55368045
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-naphthalen-1-ylacetyl)amino]acetate
CID 8573808
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506736

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate (CID 46811721) is [1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate is Cc1cccc(NC(=O)C(C)OC(=O)CCc2ccc3ccccc3n2)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The InChIKey is QTWKELJVXHMLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15-6-5-8-19(14-15)24-22(26)16(2)27-21(25)13-12-18-11-10-17-7-3-4-9-20(17)23-18/h3-11,14,16H,12-13H2,1-2H3,(H,24,26).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate has a molecular weight of 362.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate is sourced from PubChem (CID 46811721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).