3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide

C21H25BrN2O3 — CID 17231891

IUPAC3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C21H25BrN2O3/c1-21(2,3)15-9-10-18(17(22)12-15)27-13-19(25)23-16-8-6-7-14(11-16)20(26)24(4)5/h6-12H,13H2,1-5H3,(H,23,25)
InChIKeyJYMSEHGIAPFBQW-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.47
Rot. Bonds5

About 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide

3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 17231891) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
PubChem CID17231891
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C21H25BrN2O3/c1-21(2,3)15-9-10-18(17(22)12-15)27-13-19(25)23-16-8-6-7-14(11-16)20(26)24(4)5/h6-12H,13H2,1-5H3,(H,23,25)
InChIKeyJYMSEHGIAPFBQW-UHFFFAOYSA-N
XLogP4.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid
CID 54855870
N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide
CID 26162998
3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 17231792
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 32626849
N-[4-[acetyl(methyl)amino]phenyl]-2-(2-bromo-4-tert-butylphenoxy)acetamide
CID 17350095
2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide
CID 17086768
N,N-dimethyl-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]benzamide
CID 55523564
N-(3-acetylphenyl)-2-(2,4-ditert-butylphenoxy)acetamide
CID 17356505
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
3-[[2-(6-bromonaphthalen-2-yl)oxyacetyl]amino]-N,N-dimethylbenzamide
CID 29464616

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide (CID 17231891) is 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1.
What is the InChIKey of 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is JYMSEHGIAPFBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-21(2,3)15-9-10-18(17(22)12-15)27-13-19(25)23-16-8-6-7-14(11-16)20(26)24(4)5/h6-12H,13H2,1-5H3,(H,23,25).
What are the key properties of 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide?
3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 433.35 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 17231891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).