2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide

C23H28BrNO3 — CID 4845917

IUPAC2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
SMILESCCC(=O)c1cc(Br)ccc1OCC(=O)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C23H28BrNO3/c1-5-21(26)20-13-19(24)10-11-22(20)28-14-23(27)25-16(4)18-8-6-17(7-9-18)12-15(2)3/h6-11,13,15-16H,5,12,14H2,1-4H3,(H,25,27)
InChIKeyNWGWQPONSVJUAV-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.50
Rot. Bonds9

About 2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide

2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide (PubChem CID 4845917) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
PubChem CID4845917
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Name2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
SMILESCCC(=O)c1cc(Br)ccc1OCC(=O)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C23H28BrNO3/c1-5-21(26)20-13-19(24)10-11-22(20)28-14-23(27)25-16(4)18-8-6-17(7-9-18)12-15(2)3/h6-11,13,15-16H,5,12,14H2,1-4H3,(H,25,27)
InChIKeyNWGWQPONSVJUAV-UHFFFAOYSA-N
XLogP5.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7788220
2-[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethoxy]benzamide
CID 7283926
2-(2-hydroxyphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 78771813
2-(2-methoxyphenoxy)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 2608512
2-ethoxy-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 60636134
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-phenoxyacetamide
CID 42902003
N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylphenoxy)acetamide
CID 7936643
2-(2-bromo-4-ethylphenoxy)-N-(1-phenylethyl)acetamide
CID 2942651
2-(2-acetyl-4-chlorophenoxy)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 7167630
2-(2-bromophenoxy)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 17326940
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 8009356
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7906535

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide (CID 4845917) is 2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide is CCC(=O)c1cc(Br)ccc1OCC(=O)NC(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The InChIKey is NWGWQPONSVJUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-5-21(26)20-13-19(24)10-11-22(20)28-14-23(27)25-16(4)18-8-6-17(7-9-18)12-15(2)3/h6-11,13,15-16H,5,12,14H2,1-4H3,(H,25,27).
What are the key properties of 2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide has a molecular weight of 446.39 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propanoylphenoxy)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 4845917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).