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

C21H24Br2N2O3 — CID 100642207

IUPAC(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C21H24Br2N2O3/c1-13-8-18(9-14(2)20(13)23)28-12-19(26)25(15(3)21(27)24-4)11-16-6-5-7-17(22)10-16/h5-10,15H,11-12H2,1-4H3,(H,24,27)/t15-/m1/s1
InChIKeyQSBWWYZIMQCWFD-OAHLLOKOSA-N
MW512.24 g/mol
LogP4.37
Rot. Bonds7

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

(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100642207) has the molecular formula C21H24Br2N2O3 and a molecular weight of 512.24 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100642207
Molecular FormulaC21H24Br2N2O3
Molecular Weight512.24 g/mol
Exact Mass510.02
IUPAC Name(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C21H24Br2N2O3/c1-13-8-18(9-14(2)20(13)23)28-12-19(26)25(15(3)21(27)24-4)11-16-6-5-7-17(22)10-16/h5-10,15H,11-12H2,1-4H3,(H,24,27)/t15-/m1/s1
InChIKeyQSBWWYZIMQCWFD-OAHLLOKOSA-N
XLogP4.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.24
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide with MolForge

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Related Compounds

2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211483
(2S)-2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100642684
2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132612461
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 132623804
(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 100644017
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132616983
2-[(3-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132612451
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714303
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132612983
(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100644872
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132620935
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132619538

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide (CID 100642207) is (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is QSBWWYZIMQCWFD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24Br2N2O3/c1-13-8-18(9-14(2)20(13)23)28-12-19(26)25(15(3)21(27)24-4)11-16-6-5-7-17(22)10-16/h5-10,15H,11-12H2,1-4H3,(H,24,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 512.24 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100642207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).