3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide

C22H27BrN2O3 — CID 54780608

IUPAC3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C22H27BrN2O3/c1-22(2,3)16-8-11-19(18(23)13-16)28-14-21(27)25-17-9-5-15(6-10-17)7-12-20(26)24-4/h5-6,8-11,13H,7,12,14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyUKJQXEPFLKOBFQ-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.44
Rot. Bonds7

About 3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide

3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide (PubChem CID 54780608) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide
PubChem CID54780608
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C22H27BrN2O3/c1-22(2,3)16-8-11-19(18(23)13-16)28-14-21(27)25-17-9-5-15(6-10-17)7-12-20(26)24-4/h5-6,8-11,13H,7,12,14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyUKJQXEPFLKOBFQ-UHFFFAOYSA-N
XLogP4.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202547
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
CID 17194089
4-(2-bromo-4-tert-butylphenoxy)-N-(4-butylphenyl)butanamide
CID 19201575
3-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide
CID 54780793
2-(2-bromo-4-tert-butylphenoxy)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 17350184
N-[4-[acetyl(methyl)amino]phenyl]-2-(2-bromo-4-tert-butylphenoxy)acetamide
CID 17350095
2-(2-bromo-4-tert-butylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100513139
3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid
CID 54855870
3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 46760362
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[9-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]fluoren-9-yl]phenyl]acetamide
CID 17350672
1-N',9-N'-bis[2-(2-bromo-4-tert-butylphenoxy)acetyl]nonanedihydrazide
CID 4922528

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide?
The IUPAC name of 3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide (CID 54780608) is 3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide is CNC(=O)CCc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1.
What is the InChIKey of 3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide?
The InChIKey is UKJQXEPFLKOBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-22(2,3)16-8-11-19(18(23)13-16)28-14-21(27)25-17-9-5-15(6-10-17)7-12-20(26)24-4/h5-6,8-11,13H,7,12,14H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of 3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide?
3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide has a molecular weight of 447.37 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide is sourced from PubChem (CID 54780608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).