3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide

C23H29BrN2O3 — CID 17197070

IUPAC3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)COc2ccc(C(C)CC)cc2Br)c1
InChIInChI=1S/C23H29BrN2O3/c1-4-6-12-25-23(28)18-8-7-9-19(13-18)26-22(27)15-29-21-11-10-17(14-20(21)24)16(3)5-2/h7-11,13-14,16H,4-6,12,15H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyYLUVYPPFOVTLMU-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.51
Rot. Bonds10

About 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide

3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide (PubChem CID 17197070) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide.

Molecular Properties

Compound Name3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
PubChem CID17197070
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)COc2ccc(C(C)CC)cc2Br)c1
InChIInChI=1S/C23H29BrN2O3/c1-4-6-12-25-23(28)18-8-7-9-19(13-18)26-22(27)15-29-21-11-10-17(14-20(21)24)16(3)5-2/h7-11,13-14,16H,4-6,12,15H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyYLUVYPPFOVTLMU-UHFFFAOYSA-N
XLogP5.51
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 ≤ 55.51
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

4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17195320
N-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]benzamide
CID 17196920
3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
CID 17189643
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17189631
3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-N-propylbenzamide
CID 17222636
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-propylbenzamide
CID 17222658
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 17229859
N-butyl-3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzamide
CID 17196875
3-bromo-N-[3-(butylcarbamoyl)phenyl]-4-ethoxybenzamide
CID 17197037
N-(4-acetylphenyl)-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17189464
3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-N-ethylbenzamide
CID 17230671
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide?
The IUPAC name of 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide (CID 17197070) is 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide.
What is the SMILES notation for 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide?
The canonical SMILES for 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide is CCCCNC(=O)c1cccc(NC(=O)COc2ccc(C(C)CC)cc2Br)c1.
What is the InChIKey of 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide?
The InChIKey is YLUVYPPFOVTLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-4-6-12-25-23(28)18-8-7-9-19(13-18)26-22(27)15-29-21-11-10-17(14-20(21)24)16(3)5-2/h7-11,13-14,16H,4-6,12,15H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide?
3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide has a molecular weight of 461.40 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide is sourced from PubChem (CID 17197070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).