3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide

C22H27BrN2O3 — CID 17231880

IUPAC3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1Br
InChIInChI=1S/C22H27BrN2O3/c1-4-5-6-7-13-28-20-12-11-16(15-19(20)23)21(26)24-18-10-8-9-17(14-18)22(27)25(2)3/h8-12,14-15H,4-7,13H2,1-3H3,(H,24,26)
InChIKeyQRQZURMDTIMVHX-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.36
Rot. Bonds9

About 3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide

3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide (PubChem CID 17231880) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
PubChem CID17231880
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1Br
InChIInChI=1S/C22H27BrN2O3/c1-4-5-6-7-13-28-20-12-11-16(15-19(20)23)21(26)24-18-10-8-9-17(14-18)22(27)25(2)3/h8-12,14-15H,4-7,13H2,1-3H3,(H,24,26)
InChIKeyQRQZURMDTIMVHX-UHFFFAOYSA-N
XLogP5.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17231899
N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide
CID 26162981
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
3-bromo-4-butoxy-N-(3-carbamoylphenyl)benzamide
CID 26160564
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
CID 17204617
3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 17189252
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 4959553
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide
CID 17197037
3-bromo-4-(2-methoxyethoxy)-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 17222743
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide (CID 17231880) is 3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide?
The InChIKey is QRQZURMDTIMVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-4-5-6-7-13-28-20-12-11-16(15-19(20)23)21(26)24-18-10-8-9-17(14-18)22(27)25(2)3/h8-12,14-15H,4-7,13H2,1-3H3,(H,24,26).
What are the key properties of 3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide?
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide has a molecular weight of 447.37 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide is sourced from PubChem (CID 17231880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).