3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide

C20H23BrN2O3 — CID 46760614

IUPAC3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2cccc(NC(=O)CC)c2C)cc1Br
InChIInChI=1S/C20H23BrN2O3/c1-4-11-26-18-10-9-14(12-15(18)21)20(25)23-17-8-6-7-16(13(17)3)22-19(24)5-2/h6-10,12H,4-5,11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyLYEGLIZDKWDKLL-UHFFFAOYSA-N
MW419.32 g/mol
LogP5.15
Rot. Bonds7

About 3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide

3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide (PubChem CID 46760614) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide
PubChem CID46760614
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2cccc(NC(=O)CC)c2C)cc1Br
InChIInChI=1S/C20H23BrN2O3/c1-4-11-26-18-10-9-14(12-15(18)21)20(25)23-17-8-6-7-16(13(17)3)22-19(24)5-2/h6-10,12H,4-5,11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyLYEGLIZDKWDKLL-UHFFFAOYSA-N
XLogP5.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide
CID 17342695
5-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-2-propoxybenzamide
CID 46760619
3-bromo-N-naphthalen-1-yl-4-propoxybenzamide
CID 17342647
3-bromo-N-(2,5-dimethylphenyl)-4-propoxybenzamide
CID 17342692
3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 17342734
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342801
3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide
CID 17131493
3-bromo-4-propoxy-N-(3-propoxyphenyl)benzamide
CID 17096782
N-(2,3-dimethylphenyl)-3-methoxy-4-propoxybenzamide
CID 2599686
5-bromo-2-(2-methoxyethoxy)-N-[2-methyl-3-(propanoylamino)phenyl]benzamide
CID 46760627
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17149402

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide (CID 46760614) is 3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2cccc(NC(=O)CC)c2C)cc1Br.
What is the InChIKey of 3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide?
The InChIKey is LYEGLIZDKWDKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-4-11-26-18-10-9-14(12-15(18)21)20(25)23-17-8-6-7-16(13(17)3)22-19(24)5-2/h6-10,12H,4-5,11H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide?
3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide has a molecular weight of 419.32 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide is sourced from PubChem (CID 46760614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).