3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide

C24H31BrN2O3 — CID 17204617

IUPAC3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1Br
InChIInChI=1S/C24H31BrN2O3/c1-5-6-7-8-14-30-21-13-12-17(15-20(21)25)22(28)26-18-10-9-11-19(16-18)27-23(29)24(2,3)4/h9-13,15-16H,5-8,14H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyBPKUHJBUBULCAA-UHFFFAOYSA-N
MW475.43 g/mol
LogP6.65
Rot. Bonds9

About 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide

3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide (PubChem CID 17204617) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
PubChem CID17204617
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1Br
InChIInChI=1S/C24H31BrN2O3/c1-5-6-7-8-14-30-21-13-12-17(15-20(21)25)22(28)26-18-10-9-11-19(16-18)27-23(29)24(2,3)4/h9-13,15-16H,5-8,14H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyBPKUHJBUBULCAA-UHFFFAOYSA-N
XLogP6.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 56.65
H-Bond Donors ≤ 52
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-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17204765
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 17189252
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide
CID 17204631
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17231880
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-4-butoxy-N-(3-carbamoylphenyl)benzamide
CID 26160564
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide
CID 4959519
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 17235626

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide (CID 17204617) is 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide?
The InChIKey is BPKUHJBUBULCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-5-6-7-8-14-30-21-13-12-17(15-20(21)25)22(28)26-18-10-9-11-19(16-18)27-23(29)24(2,3)4/h9-13,15-16H,5-8,14H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide?
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide has a molecular weight of 475.43 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide is sourced from PubChem (CID 17204617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).