2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide

C24H31BrN2O3 — CID 133146027

IUPAC2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(C)c(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H31BrN2O3/c1-16-10-11-17(2)21(12-16)30-15-22(28)27(14-19-8-7-9-20(25)13-19)18(3)23(29)26-24(4,5)6/h7-13,18H,14-15H2,1-6H3,(H,26,29)
InChIKeyIZDKDNCDXDJPLV-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.78
Rot. Bonds7

About 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide

2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133146027) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
PubChem CID133146027
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(C)c(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H31BrN2O3/c1-16-10-11-17(2)21(12-16)30-15-22(28)27(14-19-8-7-9-20(25)13-19)18(3)23(29)26-24(4,5)6/h7-13,18H,14-15H2,1-6H3,(H,26,29)
InChIKeyIZDKDNCDXDJPLV-UHFFFAOYSA-N
XLogP4.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146089
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132707138
2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194783
2-[(3-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146028
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132714222
N-tert-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132705523
N-tert-butyl-2-[(3-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
CID 132712132
2-[(3-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132612451
2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196171
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100565267
2-[(3-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-propylpropanamide
CID 132612456
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132657520

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide (CID 133146027) is 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide is Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is IZDKDNCDXDJPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-16-10-11-17(2)21(12-16)30-15-22(28)27(14-19-8-7-9-20(25)13-19)18(3)23(29)26-24(4,5)6/h7-13,18H,14-15H2,1-6H3,(H,26,29).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 475.43 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).