3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide

C21H21N3O2 — CID 10450366

IUPAC3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide
SMILESCCCC(=O)c1cnc2c(C(N)=O)cccc2c1Nc1ccccc1C
InChIInChI=1S/C21H21N3O2/c1-3-7-18(25)16-12-23-19-14(9-6-10-15(19)21(22)26)20(16)24-17-11-5-4-8-13(17)2/h4-6,8-12H,3,7H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyCHCWDHQQCGKRJX-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.37
Rot. Bonds6

About 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide

3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide (PubChem CID 10450366) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide.

Molecular Properties

Compound Name3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide
PubChem CID10450366
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide
SMILESCCCC(=O)c1cnc2c(C(N)=O)cccc2c1Nc1ccccc1C
InChIInChI=1S/C21H21N3O2/c1-3-7-18(25)16-12-23-19-14(9-6-10-15(19)21(22)26)20(16)24-17-11-5-4-8-13(17)2/h4-6,8-12H,3,7H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyCHCWDHQQCGKRJX-UHFFFAOYSA-N
XLogP4.37
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide?
The IUPAC name of 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide (CID 10450366) is 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide.
What is the SMILES notation for 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide?
The canonical SMILES for 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide is CCCC(=O)c1cnc2c(C(N)=O)cccc2c1Nc1ccccc1C.
What is the InChIKey of 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide?
The InChIKey is CHCWDHQQCGKRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-7-18(25)16-12-23-19-14(9-6-10-15(19)21(22)26)20(16)24-17-11-5-4-8-13(17)2/h4-6,8-12H,3,7H2,1-2H3,(H2,22,26)(H,23,24).
What are the key properties of 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide?
3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-4-(2-methylanilino)quinoline-8-carboxamide is sourced from PubChem (CID 10450366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).