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

C25H31BrN2O3 — CID 17189643

IUPAC3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3CCCCC3)c2)c(Br)c1
InChIInChI=1S/C25H31BrN2O3/c1-3-17(2)18-12-13-23(22(26)15-18)31-16-24(29)27-21-11-7-8-19(14-21)25(30)28-20-9-5-4-6-10-20/h7-8,11-15,17,20H,3-6,9-10,16H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyHIGTZKWBHYRWRT-UHFFFAOYSA-N
MW487.44 g/mol
LogP6.04
Rot. Bonds8

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

3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide (PubChem CID 17189643) has the molecular formula C25H31BrN2O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
PubChem CID17189643
Molecular FormulaC25H31BrN2O3
Molecular Weight487.44 g/mol
Exact Mass486.15
IUPAC Name3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3CCCCC3)c2)c(Br)c1
InChIInChI=1S/C25H31BrN2O3/c1-3-17(2)18-12-13-23(22(26)15-18)31-16-24(29)27-21-11-7-8-19(14-21)25(30)28-20-9-5-4-6-10-20/h7-8,11-15,17,20H,3-6,9-10,16H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyHIGTZKWBHYRWRT-UHFFFAOYSA-N
XLogP6.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide with MolForge

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Related Compounds

3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
CID 17170552
3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17197070
N-cyclohexyl-3-[[2-(2-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 17170482
N-cyclohexyl-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]benzamide
CID 17170486
N-(4-acetylphenyl)-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17189464
3-[[2-(2,4-dibromophenoxy)acetyl]amino]-N-propan-2-ylbenzamide
CID 17197394
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17195320
2-(2-bromo-4-propan-2-ylphenoxy)-N-cyclopentylacetamide
CID 893611
3-[2-(2-butan-2-ylphenoxy)butanoylamino]-N-cyclohexylbenzamide
CID 17170670
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 17189555
2-(2-bromo-4-butan-2-ylphenoxy)-N-(2-bromophenyl)acetamide
CID 17189524

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide?
The IUPAC name of 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide (CID 17189643) is 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide.
What is the SMILES notation for 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide?
The canonical SMILES for 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide is CCC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3CCCCC3)c2)c(Br)c1.
What is the InChIKey of 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide?
The InChIKey is HIGTZKWBHYRWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O3/c1-3-17(2)18-12-13-23(22(26)15-18)31-16-24(29)27-21-11-7-8-19(14-21)25(30)28-20-9-5-4-6-10-20/h7-8,11-15,17,20H,3-6,9-10,16H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide?
3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide has a molecular weight of 487.44 g/mol, XLogP of 6.04, 8 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-cyclohexylbenzamide is sourced from PubChem (CID 17189643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).