2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide

C25H33BrN2O3 — CID 132986781

IUPAC2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C25H33BrN2O3/c1-6-7-12-27-25(30)20(5)28(15-21-11-9-8-10-17(21)2)23(29)16-31-22-13-18(3)24(26)19(4)14-22/h8-11,13-14,20H,6-7,12,15-16H2,1-5H3,(H,27,30)
InChIKeyXUSPTTDFYOWFNF-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.09
Rot. Bonds10

About 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide

2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132986781) has the molecular formula C25H33BrN2O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
PubChem CID132986781
Molecular FormulaC25H33BrN2O3
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C25H33BrN2O3/c1-6-7-12-27-25(30)20(5)28(15-21-11-9-8-10-17(21)2)23(29)16-31-22-13-18(3)24(26)19(4)14-22/h8-11,13-14,20H,6-7,12,15-16H2,1-5H3,(H,27,30)
InChIKeyXUSPTTDFYOWFNF-UHFFFAOYSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132669141
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548047
N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132707079
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132709977
N-butyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132709971
N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132702900
(2R)-N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562688
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151676
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132612983
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132684694
(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100563262
(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100520783

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide (CID 132986781) is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is XUSPTTDFYOWFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O3/c1-6-7-12-27-25(30)20(5)28(15-21-11-9-8-10-17(21)2)23(29)16-31-22-13-18(3)24(26)19(4)14-22/h8-11,13-14,20H,6-7,12,15-16H2,1-5H3,(H,27,30).
What are the key properties of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 489.45 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132986781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).