2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C30H34BrFN2O3 — CID 133263262

IUPAC2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c(Br)c1
InChIInChI=1S/C30H34BrFN2O3/c1-5-21-13-16-27(25(31)17-21)37-20-28(35)34(19-23-11-14-24(32)15-12-23)26(29(36)33-30(2,3)4)18-22-9-7-6-8-10-22/h6-17,26H,5,18-20H2,1-4H3,(H,33,36)
InChIKeyLETFNUPSNPQULC-UHFFFAOYSA-N
MW569.52 g/mol
LogP6.08
Rot. Bonds10

About 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133263262) has the molecular formula C30H34BrFN2O3 and a molecular weight of 569.52 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133263262
Molecular FormulaC30H34BrFN2O3
Molecular Weight569.52 g/mol
Exact Mass568.17
IUPAC Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c(Br)c1
InChIInChI=1S/C30H34BrFN2O3/c1-5-21-13-16-27(25(31)17-21)37-20-28(35)34(19-23-11-14-24(32)15-12-23)26(29(36)33-30(2,3)4)18-22-9-7-6-8-10-22/h6-17,26H,5,18-20H2,1-4H3,(H,33,36)
InChIKeyLETFNUPSNPQULC-UHFFFAOYSA-N
XLogP6.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.52
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133192747
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195350
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257850
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133262805
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233419
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505053
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581840
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146986
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193432
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146729
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207245
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100596348

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133263262) is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is LETFNUPSNPQULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrFN2O3/c1-5-21-13-16-27(25(31)17-21)37-20-28(35)34(19-23-11-14-24(32)15-12-23)26(29(36)33-30(2,3)4)18-22-9-7-6-8-10-22/h6-17,26H,5,18-20H2,1-4H3,(H,33,36).
What are the key properties of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 569.52 g/mol, XLogP of 6.08, 10 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]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133263262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).