[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate

C25H27N3O4 — CID 46811609

IUPAC[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)CCc1ccc2ccccc2n1
InChIInChI=1S/C25H27N3O4/c1-16-7-6-8-17(2)24(16)28-22(29)15-26-25(31)18(3)32-23(30)14-13-20-12-11-19-9-4-5-10-21(19)27-20/h4-12,18H,13-15H2,1-3H3,(H,26,31)(H,28,29)
InChIKeyPPBCJCDWJPMCNQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.47
Rot. Bonds8

About [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate

[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate (PubChem CID 46811609) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Name[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
PubChem CID46811609
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)CCc1ccc2ccccc2n1
InChIInChI=1S/C25H27N3O4/c1-16-7-6-8-17(2)24(16)28-22(29)15-26-25(31)18(3)32-23(30)14-13-20-12-11-19-9-4-5-10-21(19)27-20/h4-12,18H,13-15H2,1-3H3,(H,26,31)(H,28,29)
InChIKeyPPBCJCDWJPMCNQ-UHFFFAOYSA-N
XLogP3.47
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811721
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424471
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 29486179
[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-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 55361923
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811541
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55563158
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide
CID 7755383
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55327965
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367252
[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
CID 29436588
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30906056

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The IUPAC name of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate (CID 46811609) is [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate.
What is the SMILES notation for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The canonical SMILES for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate is Cc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)CCc1ccc2ccccc2n1.
What is the InChIKey of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The InChIKey is PPBCJCDWJPMCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16-7-6-8-17(2)24(16)28-22(29)15-26-25(31)18(3)32-23(30)14-13-20-12-11-19-9-4-5-10-21(19)27-20/h4-12,18H,13-15H2,1-3H3,(H,26,31)(H,28,29).
What are the key properties of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate has a molecular weight of 433.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate is sourced from PubChem (CID 46811609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).