(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

C21H24BrFN2O3 — CID 100630378

IUPAC(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)c(Br)c1
InChIInChI=1S/C21H24BrFN2O3/c1-4-15-9-10-19(17(22)11-15)28-13-20(26)25(14(2)21(27)24-3)12-16-7-5-6-8-18(16)23/h5-11,14H,4,12-13H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyXMXKMOUETILZHG-AWEZNQCLSA-N
MW451.34 g/mol
LogP3.69
Rot. Bonds8

About (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100630378) has the molecular formula C21H24BrFN2O3 and a molecular weight of 451.34 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100630378
Molecular FormulaC21H24BrFN2O3
Molecular Weight451.34 g/mol
Exact Mass450.10
IUPAC Name(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)c(Br)c1
InChIInChI=1S/C21H24BrFN2O3/c1-4-15-9-10-19(17(22)11-15)28-13-20(26)25(14(2)21(27)24-3)12-16-7-5-6-8-18(16)23/h5-11,14H,4,12-13H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyXMXKMOUETILZHG-AWEZNQCLSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174691
(2S)-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633159
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100674435
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132679370
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132677319
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132617538
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100610070
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133255568
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132619533
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132675652
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132612983
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100566003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 100630378) is (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)c(Br)c1.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is XMXKMOUETILZHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24BrFN2O3/c1-4-15-9-10-19(17(22)11-15)28-13-20(26)25(14(2)21(27)24-3)12-16-7-5-6-8-18(16)23/h5-11,14H,4,12-13H2,1-3H3,(H,24,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 451.34 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100630378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).