2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

C25H30Br2N2O3 — CID 133199031

IUPAC2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCC2)c(Br)c1
InChIInChI=1S/C25H30Br2N2O3/c1-3-18-11-12-23(22(27)14-18)32-16-24(30)29(15-19-7-6-8-20(26)13-19)17(2)25(31)28-21-9-4-5-10-21/h6-8,11-14,17,21H,3-5,9-10,15-16H2,1-2H3,(H,28,31)
InChIKeyJPCHBKJMZQIDSX-UHFFFAOYSA-N
MW566.33 g/mol
LogP5.63
Rot. Bonds9

About 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 133199031) has the molecular formula C25H30Br2N2O3 and a molecular weight of 566.33 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID133199031
Molecular FormulaC25H30Br2N2O3
Molecular Weight566.33 g/mol
Exact Mass564.06
IUPAC Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCC2)c(Br)c1
InChIInChI=1S/C25H30Br2N2O3/c1-3-18-11-12-23(22(27)14-18)32-16-24(30)29(15-19-7-6-8-20(26)13-19)17(2)25(31)28-21-9-4-5-10-21/h6-8,11-14,17,21H,3-5,9-10,15-16H2,1-2H3,(H,28,31)
InChIKeyJPCHBKJMZQIDSX-UHFFFAOYSA-N
XLogP5.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.33
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100563748
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175167
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 132617746
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132623828
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132619533
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100563702
2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196171
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174691
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520367
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100565267
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520359
2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133198917

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 133199031) is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is CCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCC2)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is JPCHBKJMZQIDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Br2N2O3/c1-3-18-11-12-23(22(27)14-18)32-16-24(30)29(15-19-7-6-8-20(26)13-19)17(2)25(31)28-21-9-4-5-10-21/h6-8,11-14,17,21H,3-5,9-10,15-16H2,1-2H3,(H,28,31).
What are the key properties of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 566.33 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133199031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).