3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide

C21H26BrNO2 — CID 4959519

IUPAC3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1Br
InChIInChI=1S/C21H26BrNO2/c1-4-5-6-7-13-25-19-12-11-17(14-18(19)22)21(24)23-20-15(2)9-8-10-16(20)3/h8-12,14H,4-7,13H2,1-3H3,(H,23,24)
InChIKeyGLFVJDAVPHLBOZ-UHFFFAOYSA-N
MW404.35 g/mol
LogP6.28
Rot. Bonds8

About 3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide

3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide (PubChem CID 4959519) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide
PubChem CID4959519
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Name3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1Br
InChIInChI=1S/C21H26BrNO2/c1-4-5-6-7-13-25-19-12-11-17(14-18(19)22)21(24)23-20-15(2)9-8-10-16(20)3/h8-12,14H,4-7,13H2,1-3H3,(H,23,24)
InChIKeyGLFVJDAVPHLBOZ-UHFFFAOYSA-N
XLogP6.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
CID 17204617
3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 17189252
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
3-bromo-4-hexoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4959487
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17231880
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-N-(2,4-dichlorophenyl)-4-hexoxybenzamide
CID 4959418
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 4959553

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide (CID 4959519) is 3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1Br.
What is the InChIKey of 3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide?
The InChIKey is GLFVJDAVPHLBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-4-5-6-7-13-25-19-12-11-17(14-18(19)22)21(24)23-20-15(2)9-8-10-16(20)3/h8-12,14H,4-7,13H2,1-3H3,(H,23,24).
What are the key properties of 3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide?
3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide has a molecular weight of 404.35 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide is sourced from PubChem (CID 4959519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).