2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide

C27H29BrN2O3 — CID 17189571

IUPAC2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)c(Br)c1
InChIInChI=1S/C27H29BrN2O3/c1-5-17(2)20-11-13-25(23(28)15-20)33-16-26(31)30-24-9-7-6-8-22(24)27(32)29-21-12-10-18(3)19(4)14-21/h6-15,17H,5,16H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyHQFOGCFZYPPACB-UHFFFAOYSA-N
MW509.44 g/mol
LogP6.85
Rot. Bonds8

About 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide

2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide (PubChem CID 17189571) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide
PubChem CID17189571
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)c(Br)c1
InChIInChI=1S/C27H29BrN2O3/c1-5-17(2)20-11-13-25(23(28)15-20)33-16-26(31)30-24-9-7-6-8-22(24)27(32)29-21-12-10-18(3)19(4)14-21/h6-15,17H,5,16H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyHQFOGCFZYPPACB-UHFFFAOYSA-N
XLogP6.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17189631
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 17189556
2-(2-bromo-4-butan-2-ylphenoxy)-N-(2-bromophenyl)acetamide
CID 17189524
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17189648
2-[[2-(4-bromophenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide
CID 4944441
2-(2-bromo-4-butan-2-ylphenoxy)-N-[2-(2-ethoxyethoxy)phenyl]acetamide
CID 17189623
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 4955844
N-(4-acetylphenyl)-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17189464
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-2-propoxybenzohydrazide
CID 17189754
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-[4-(2-methoxyethoxy)phenyl]acetamide
CID 17189592

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide?
The IUPAC name of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide (CID 17189571) is 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide?
The canonical SMILES for 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide is CCC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide?
The InChIKey is HQFOGCFZYPPACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c1-5-17(2)20-11-13-25(23(28)15-20)33-16-26(31)30-24-9-7-6-8-22(24)27(32)29-21-12-10-18(3)19(4)14-21/h6-15,17H,5,16H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide?
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide has a molecular weight of 509.44 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide is sourced from PubChem (CID 17189571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).