5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide

C22H28BrNO3 — CID 17050851

IUPAC5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)CCOc1ccc(NC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C22H28BrNO3/c1-15(2)11-12-26-19-8-6-18(7-9-19)24-22(25)20-13-17(23)5-10-21(20)27-14-16(3)4/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,24,25)
InChIKeyGISVGTDLLHPKDY-UHFFFAOYSA-N
MW434.37 g/mol
LogP6.16
Rot. Bonds9

About 5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17050851) has the molecular formula C22H28BrNO3 and a molecular weight of 434.37 g/mol. Its IUPAC name is 5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide
PubChem CID17050851
Molecular FormulaC22H28BrNO3
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)CCOc1ccc(NC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C22H28BrNO3/c1-15(2)11-12-26-19-8-6-18(7-9-19)24-22(25)20-13-17(23)5-10-21(20)27-14-16(3)4/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,24,25)
InChIKeyGISVGTDLLHPKDY-UHFFFAOYSA-N
XLogP6.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[4-(2-methoxyethoxy)phenyl]-2-(3-methylbutoxy)benzamide
CID 17350835
5-bromo-N-[4-(2-methylpropoxy)phenyl]-2-propan-2-yloxybenzamide
CID 17051555
5-bromo-2-(3-methylbutoxy)-N-phenylbenzamide
CID 17350689
5-bromo-N-(4-cyanophenyl)-2-(3-methylbutoxy)benzamide
CID 17350704
N-(4-acetylphenyl)-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350697
5-bromo-2-(2-methylpropoxy)-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 26157667
5-bromo-2-(3-methylbutoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 17350932
5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide
CID 17235080
5-bromo-2-(2-methylpropoxy)-N-(3-propoxyphenyl)benzamide
CID 17096800
5-bromo-N-[3-(2-methoxyethoxy)phenyl]-2-(3-methylbutoxy)benzamide
CID 17169902
5-bromo-2-(3-methylbutoxy)-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154784
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide (CID 17050851) is 5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide is CC(C)CCOc1ccc(NC(=O)c2cc(Br)ccc2OCC(C)C)cc1.
What is the InChIKey of 5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is GISVGTDLLHPKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO3/c1-15(2)11-12-26-19-8-6-18(7-9-19)24-22(25)20-13-17(23)5-10-21(20)27-14-16(3)4/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,24,25).
What are the key properties of 5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 434.37 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17050851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).