2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide

C22H21BrN4O2 — CID 112802306

IUPAC2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNc1cc(C(=O)NC2CC2)c2ccccc2n1
InChIInChI=1S/C22H21BrN4O2/c1-13-10-14(23)6-9-18(13)27-21(28)12-24-20-11-17(22(29)25-15-7-8-15)16-4-2-3-5-19(16)26-20/h2-6,9-11,15H,7-8,12H2,1H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyTXCWKSAZZDOFCG-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.25
Rot. Bonds6

About 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide (PubChem CID 112802306) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide
PubChem CID112802306
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNc1cc(C(=O)NC2CC2)c2ccccc2n1
InChIInChI=1S/C22H21BrN4O2/c1-13-10-14(23)6-9-18(13)27-21(28)12-24-20-11-17(22(29)25-15-7-8-15)16-4-2-3-5-19(16)26-20/h2-6,9-11,15H,7-8,12H2,1H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyTXCWKSAZZDOFCG-UHFFFAOYSA-N
XLogP4.25
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide with MolForge

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Related Compounds

2-(2-tert-butylsulfanylethylamino)-N-cyclopropylquinoline-4-carboxamide
CID 133275936
N-cyclooctyl-2-(2,4-dimethylanilino)quinoline-4-carboxamide
CID 20854533
N-cyclopropyl-2-[2-(6-methyl-3-pyridinyl)ethylamino]quinoline-4-carboxamide
CID 133361337
2-N-(4-bromo-2-methylphenyl)-6-N-cyclopropylpyridine-2,6-dicarboxamide
CID 109093970
N-cyclopropyl-2-[3-(2-hydroxycyclohexyl)propylamino]quinoline-4-carboxamide
CID 133385061
N-(4-bromo-2-methylphenyl)-2-[(6-methyl-2-pyridinyl)amino]acetamide
CID 133313355
2-[[4-(cyclopropylcarbamoyl)quinolin-2-yl]amino]propanoic acid
CID 122058339
N-cyclopropyl-2-[(1-methylpiperidin-3-yl)methylamino]quinoline-4-carboxamide
CID 133454577
N-cyclohexyl-2-(3,5-dimethylanilino)quinoline-4-carboxamide
CID 15990902
N-cyclopropyl-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]quinoline-4-carboxamide
CID 133388065
N-cyclopropyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624686
N-cyclopropyl-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]quinoline-4-carboxamide
CID 60527078

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide?
The IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide (CID 112802306) is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide?
The canonical SMILES for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide is Cc1cc(Br)ccc1NC(=O)CNc1cc(C(=O)NC2CC2)c2ccccc2n1.
What is the InChIKey of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide?
The InChIKey is TXCWKSAZZDOFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2/c1-13-10-14(23)6-9-18(13)27-21(28)12-24-20-11-17(22(29)25-15-7-8-15)16-4-2-3-5-19(16)26-20/h2-6,9-11,15H,7-8,12H2,1H3,(H,24,26)(H,25,29)(H,27,28).
What are the key properties of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide?
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide has a molecular weight of 453.34 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-N-cyclopropylquinoline-4-carboxamide is sourced from PubChem (CID 112802306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).