2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide

C23H28BrFN2O3 — CID 132944512

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H28BrFN2O3/c1-5-26-23(29)16(4)27(13-17-6-9-19(25)10-7-17)22(28)14-30-21-11-8-18(15(2)3)12-20(21)24/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyTUYBLQSIQLGFQS-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.64
Rot. Bonds9

About 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132944512) has the molecular formula C23H28BrFN2O3 and a molecular weight of 479.39 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132944512
Molecular FormulaC23H28BrFN2O3
Molecular Weight479.39 g/mol
Exact Mass478.13
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H28BrFN2O3/c1-5-26-23(29)16(4)27(13-17-6-9-19(25)10-7-17)22(28)14-30-21-11-8-18(15(2)3)12-20(21)24/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyTUYBLQSIQLGFQS-UHFFFAOYSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132678566
2-[(3-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132625209
2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133195022
(2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100652558
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132740524
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132624049
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132726304
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100719323
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132620625
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100619128
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132675652
2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132943941

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide (CID 132944512) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is TUYBLQSIQLGFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrFN2O3/c1-5-26-23(29)16(4)27(13-17-6-9-19(25)10-7-17)22(28)14-30-21-11-8-18(15(2)3)12-20(21)24/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 479.39 g/mol, XLogP of 4.64, 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-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132944512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).