methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate

C22H22N2O3 — CID 11726157

IUPACmethyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate
SMILESCCCC(=O)c1cnc2c(C(=O)OC)cccc2c1Nc1ccccc1C
InChIInChI=1S/C22H22N2O3/c1-4-8-19(25)17-13-23-20-15(10-7-11-16(20)22(26)27-3)21(17)24-18-12-6-5-9-14(18)2/h5-7,9-13H,4,8H2,1-3H3,(H,23,24)
InChIKeyWABJVWVNEPAILL-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.06
Rot. Bonds6

About methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate

methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate (PubChem CID 11726157) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate
PubChem CID11726157
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate
SMILESCCCC(=O)c1cnc2c(C(=O)OC)cccc2c1Nc1ccccc1C
InChIInChI=1S/C22H22N2O3/c1-4-8-19(25)17-13-23-20-15(10-7-11-16(20)22(26)27-3)21(17)24-18-12-6-5-9-14(18)2/h5-7,9-13H,4,8H2,1-3H3,(H,23,24)
InChIKeyWABJVWVNEPAILL-UHFFFAOYSA-N
XLogP5.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate?
The IUPAC name of methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate (CID 11726157) is methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate.
What is the SMILES notation for methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate?
The canonical SMILES for methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate is CCCC(=O)c1cnc2c(C(=O)OC)cccc2c1Nc1ccccc1C.
What is the InChIKey of methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate?
The InChIKey is WABJVWVNEPAILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-4-8-19(25)17-13-23-20-15(10-7-11-16(20)22(26)27-3)21(17)24-18-12-6-5-9-14(18)2/h5-7,9-13H,4,8H2,1-3H3,(H,23,24).
What are the key properties of methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate?
methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylate is sourced from PubChem (CID 11726157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).