N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide

C25H25BrN2O3 — CID 17194079

IUPACN-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1
InChIInChI=1S/C25H25BrN2O3/c1-17(2)14-24(29)27-20-9-11-21(12-10-20)28-25(30)16-31-23-13-8-19(15-22(23)26)18-6-4-3-5-7-18/h3-13,15,17H,14,16H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyFAYGFLFWMLAOIE-UHFFFAOYSA-N
MW481.39 g/mol
LogP6.12
Rot. Bonds8

About N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide

N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide (PubChem CID 17194079) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
PubChem CID17194079
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC NameN-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1
InChIInChI=1S/C25H25BrN2O3/c1-17(2)14-24(29)27-20-9-11-21(12-10-20)28-25(30)16-31-23-13-8-19(15-22(23)26)18-6-4-3-5-7-18/h3-13,15,17H,14,16H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyFAYGFLFWMLAOIE-UHFFFAOYSA-N
XLogP6.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-phenylphenoxy)-N-(4-chlorophenyl)acetamide
CID 4960591
N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235437
2-(2-bromo-4-phenylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 4960689
2-(2-bromo-4-phenylphenoxy)-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 17340502
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
CID 17194089
2-(2-bromo-4-phenylphenoxy)-N-[3-(3-methylbutoxy)phenyl]acetamide
CID 17097332
2-(2-bromo-4-phenylphenoxy)-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 4960656
N-[3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231401
2-(2-bromo-4-phenylphenoxy)-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 17130229
2-(2-bromo-4-phenylphenoxy)-N-[3-(2-methoxyethoxy)phenyl]acetamide
CID 17169893
2-(2-bromo-4-phenylphenoxy)-N-(2-fluorophenyl)acetamide
CID 4960694
N-[3-[acetyl(methyl)amino]phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 46761925

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide (CID 17194079) is N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1.
What is the InChIKey of N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide?
The InChIKey is FAYGFLFWMLAOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-17(2)14-24(29)27-20-9-11-21(12-10-20)28-25(30)16-31-23-13-8-19(15-22(23)26)18-6-4-3-5-7-18/h3-13,15,17H,14,16H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide?
N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide has a molecular weight of 481.39 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 17194079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).