2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C24H30Br2N2O3 — CID 133211483

IUPAC2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NCC(C)C)cc(C)c1Br
InChIInChI=1S/C24H30Br2N2O3/c1-15(2)12-27-24(30)18(5)28(13-19-7-6-8-20(25)11-19)22(29)14-31-21-9-16(3)23(26)17(4)10-21/h6-11,15,18H,12-14H2,1-5H3,(H,27,30)
InChIKeyRLFXHJCCFYIOGE-UHFFFAOYSA-N
MW554.32 g/mol
LogP5.40
Rot. Bonds9

About 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133211483) has the molecular formula C24H30Br2N2O3 and a molecular weight of 554.32 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID133211483
Molecular FormulaC24H30Br2N2O3
Molecular Weight554.32 g/mol
Exact Mass552.06
IUPAC Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NCC(C)C)cc(C)c1Br
InChIInChI=1S/C24H30Br2N2O3/c1-15(2)12-27-24(30)18(5)28(13-19-7-6-8-20(25)11-19)22(29)14-31-21-9-16(3)23(26)17(4)10-21/h6-11,15,18H,12-14H2,1-5H3,(H,27,30)
InChIKeyRLFXHJCCFYIOGE-UHFFFAOYSA-N
XLogP5.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.32
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100729378
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642207
2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211494
(2R)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100730834
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132616983
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133153373
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100735114
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132620935
2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211484
(2R)-2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100729424
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide
CID 100569971
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100717224

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 133211483) is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1cc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NCC(C)C)cc(C)c1Br.
What is the InChIKey of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is RLFXHJCCFYIOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Br2N2O3/c1-15(2)12-27-24(30)18(5)28(13-19-7-6-8-20(25)11-19)22(29)14-31-21-9-16(3)23(26)17(4)10-21/h6-11,15,18H,12-14H2,1-5H3,(H,27,30).
What are the key properties of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 554.32 g/mol, XLogP of 5.40, 9 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]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 133211483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).