N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide

C22H22BrN3O2 — CID 50842284

IUPACN-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide
SMILESCc1ccc2c(C(=O)NCc3cccc(Br)c3)cc(NC(=O)C(C)C)cc2n1
InChIInChI=1S/C22H22BrN3O2/c1-13(2)21(27)26-17-10-19(18-8-7-14(3)25-20(18)11-17)22(28)24-12-15-5-4-6-16(23)9-15/h4-11,13H,12H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyGTDQGKORHAGCAV-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.83
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide

N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide (PubChem CID 50842284) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide
PubChem CID50842284
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC NameN-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide
SMILESCc1ccc2c(C(=O)NCc3cccc(Br)c3)cc(NC(=O)C(C)C)cc2n1
InChIInChI=1S/C22H22BrN3O2/c1-13(2)21(27)26-17-10-19(18-8-7-14(3)25-20(18)11-17)22(28)24-12-15-5-4-6-16(23)9-15/h4-11,13H,12H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyGTDQGKORHAGCAV-UHFFFAOYSA-N
XLogP4.83
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide
CID 50842551
N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide
CID 50842217
N-[(3-acetamidophenyl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 39575257
1,5-dimethyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 34595492
7-(cyclobutanecarbonylamino)-2-methyl-N-(2-methylpropyl)quinoline-5-carboxamide
CID 53137977
N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
CID 114313153
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
N-[(3-bromophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 80717878
2-bromo-N-[(3-bromophenyl)methyl]-5-methylbenzamide
CID 80980229
2,4-dibromo-N-[(3-bromophenyl)methyl]benzamide
CID 107939159
N-[(3-bromophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78916794
2,6-dimethyl-N-[(3-methylphenyl)methyl]quinoline-4-carboxamide
CID 34167121

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide (CID 50842284) is N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide is Cc1ccc2c(C(=O)NCc3cccc(Br)c3)cc(NC(=O)C(C)C)cc2n1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide?
The InChIKey is GTDQGKORHAGCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-13(2)21(27)26-17-10-19(18-8-7-14(3)25-20(18)11-17)22(28)24-12-15-5-4-6-16(23)9-15/h4-11,13H,12H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide?
N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide has a molecular weight of 440.34 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide is sourced from PubChem (CID 50842284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).