3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide

C20H23BrN2O3 — CID 46760362

IUPAC3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide
SMILESCc1ccc(OCC(=O)Nc2ccc(CCC(=O)N(C)C)cc2)c(Br)c1
InChIInChI=1S/C20H23BrN2O3/c1-14-4-10-18(17(21)12-14)26-13-19(24)22-16-8-5-15(6-9-16)7-11-20(25)23(2)3/h4-6,8-10,12H,7,11,13H2,1-3H3,(H,22,24)
InChIKeyTXKGEYROVOOGKO-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.80
Rot. Bonds7

About 3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide

3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide (PubChem CID 46760362) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide
PubChem CID46760362
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide
SMILESCc1ccc(OCC(=O)Nc2ccc(CCC(=O)N(C)C)cc2)c(Br)c1
InChIInChI=1S/C20H23BrN2O3/c1-14-4-10-18(17(21)12-14)26-13-19(24)22-16-8-5-15(6-9-16)7-11-20(25)23(2)3/h4-6,8-10,12H,7,11,13H2,1-3H3,(H,22,24)
InChIKeyTXKGEYROVOOGKO-UHFFFAOYSA-N
XLogP3.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]acetamide
CID 31857859
2-[2-bromo-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5210106
3-[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 46760396
3-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide
CID 54780793
3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 17231792
2-(2-bromo-4-methylphenoxy)-N-(3,5-dichlorophenyl)acetamide
CID 1369656
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
3-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-N-methylpropanamide
CID 54780608
2-(2-bromo-4-methylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1363827
ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate
CID 24529994
N-[3-[acetyl(methyl)amino]phenyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 46761825
N-[4-(benzylsulfamoyl)phenyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 4928938

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide (CID 46760362) is 3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide is Cc1ccc(OCC(=O)Nc2ccc(CCC(=O)N(C)C)cc2)c(Br)c1.
What is the InChIKey of 3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide?
The InChIKey is TXKGEYROVOOGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-14-4-10-18(17(21)12-14)26-13-19(24)22-16-8-5-15(6-9-16)7-11-20(25)23(2)3/h4-6,8-10,12H,7,11,13H2,1-3H3,(H,22,24).
What are the key properties of 3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide?
3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide has a molecular weight of 419.32 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 46760362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).