[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C25H28N2O3 — CID 7847154

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccccc2[C@H](C)CC)c1C
InChIInChI=1S/C25H28N2O3/c1-5-16(3)18-11-7-9-13-21(18)27-23(28)15-30-25(29)24-17(4)20(6-2)26-22-14-10-8-12-19(22)24/h7-14,16H,5-6,15H2,1-4H3,(H,27,28)/t16-/m1/s1
InChIKeyARJKIXNBSZATOA-MRXNPFEDSA-N
MW404.51 g/mol
LogP5.41
Rot. Bonds7

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 7847154) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID7847154
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccccc2[C@H](C)CC)c1C
InChIInChI=1S/C25H28N2O3/c1-5-16(3)18-11-7-9-13-21(18)27-23(28)15-30-25(29)24-17(4)20(6-2)26-22-14-10-8-12-19(22)24/h7-14,16H,5-6,15H2,1-4H3,(H,27,28)/t16-/m1/s1
InChIKeyARJKIXNBSZATOA-MRXNPFEDSA-N
XLogP5.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate with MolForge

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Related Compounds

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484632
[2-(methylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2417862
[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 3410069
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2428274
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2091899
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23933540
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592643
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8940274
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 18276425
[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
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501904

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 7847154) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccccc2[C@H](C)CC)c1C.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is ARJKIXNBSZATOA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-5-16(3)18-11-7-9-13-21(18)27-23(28)15-30-25(29)24-17(4)20(6-2)26-22-14-10-8-12-19(22)24/h7-14,16H,5-6,15H2,1-4H3,(H,27,28)/t16-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 7847154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).