3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide

C23H29BrN2O3 — CID 17189252

IUPAC3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1Br
InChIInChI=1S/C23H29BrN2O3/c1-4-5-6-7-13-29-21-12-11-17(14-20(21)24)23(28)26-19-10-8-9-18(15-19)25-22(27)16(2)3/h8-12,14-16H,4-7,13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyBXKDGDCULHGYGH-UHFFFAOYSA-N
MW461.40 g/mol
LogP6.26
Rot. Bonds10

About 3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide

3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide (PubChem CID 17189252) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide
PubChem CID17189252
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1Br
InChIInChI=1S/C23H29BrN2O3/c1-4-5-6-7-13-29-21-12-11-17(14-20(21)24)23(28)26-19-10-8-9-18(15-19)25-22(27)16(2)3/h8-12,14-16H,4-7,13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyBXKDGDCULHGYGH-UHFFFAOYSA-N
XLogP6.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 56.26
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-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
CID 17204617
3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide
CID 17189283
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17231880
3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 17235626
3-bromo-4-butoxy-N-(3-carbamoylphenyl)benzamide
CID 26160564
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-N-(3-propan-2-yloxyphenyl)-4-propoxybenzamide
CID 17154780
3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide
CID 4959519
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide (CID 17189252) is 3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide is CCCCCCOc1ccc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide?
The InChIKey is BXKDGDCULHGYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-4-5-6-7-13-29-21-12-11-17(14-20(21)24)23(28)26-19-10-8-9-18(15-19)25-22(27)16(2)3/h8-12,14-16H,4-7,13H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of 3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide?
3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide has a molecular weight of 461.40 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide is sourced from PubChem (CID 17189252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).