5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide

C22H27BrN2O3 — CID 17204643

IUPAC5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C22H27BrN2O3/c1-14(2)13-28-19-10-9-15(23)11-18(19)20(26)24-16-7-6-8-17(12-16)25-21(27)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyBGANBEPQPITWBH-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.72
Rot. Bonds6

About 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17204643) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide
PubChem CID17204643
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C22H27BrN2O3/c1-14(2)13-28-19-10-9-15(23)11-18(19)20(26)24-16-7-6-8-17(12-16)25-21(27)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyBGANBEPQPITWBH-UHFFFAOYSA-N
XLogP5.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide
CID 17204631
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide
CID 17204640
5-bromo-2-(2-methylpropoxy)-N-(3-propoxyphenyl)benzamide
CID 17096800
5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17204785
5-bromo-N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropoxy)benzamide
CID 17050839
5-bromo-2-(2-methylpropoxy)-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 26157667
5-bromo-N-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide
CID 17222040
5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide
CID 17050838
5-bromo-N-[3-(furan-2-ylmethylcarbamoyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 17200035
5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide
CID 17050851
5-bromo-2-(3-methylbutoxy)-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154784
5-bromo-N-(3-chlorophenyl)-2-(3-methylbutoxy)benzamide
CID 17350678

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide (CID 17204643) is 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide is CC(C)COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is BGANBEPQPITWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-14(2)13-28-19-10-9-15(23)11-18(19)20(26)24-16-7-6-8-17(12-16)25-21(27)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 447.37 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17204643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).