2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide

C17H23BrFN3O3 — CID 134014572

IUPAC2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)COc2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H23BrFN3O3/c1-2-5-20-16(23)11-21-6-8-22(9-7-21)17(24)12-25-15-4-3-13(18)10-14(15)19/h3-4,10H,2,5-9,11-12H2,1H3,(H,20,23)
InChIKeyKRLCRKLMXHBHEG-UHFFFAOYSA-N
MW416.29 g/mol
LogP1.64
Rot. Bonds7

About 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide

2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 134014572) has the molecular formula C17H23BrFN3O3 and a molecular weight of 416.29 g/mol. Its IUPAC name is 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide
PubChem CID134014572
Molecular FormulaC17H23BrFN3O3
Molecular Weight416.29 g/mol
Exact Mass415.09
IUPAC Name2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)COc2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H23BrFN3O3/c1-2-5-20-16(23)11-21-6-8-22(9-7-21)17(24)12-25-15-4-3-13(18)10-14(15)19/h3-4,10H,2,5-9,11-12H2,1H3,(H,20,23)
InChIKeyKRLCRKLMXHBHEG-UHFFFAOYSA-N
XLogP1.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30292786
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
2-(4-bromo-2-fluorophenoxy)-N-(propylcarbamoyl)acetamide
CID 2522978
2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide
CID 134014552
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31564856
N-butyl-2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 18163237
2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-N-propylacetamide
CID 134014558
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251036
2-(4-bromo-2-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 51159372
methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate
CID 112733560
2-(4-bromo-2-fluorophenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 26365760

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide (CID 134014572) is 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCN(C(=O)COc2ccc(Br)cc2F)CC1.
What is the InChIKey of 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide?
The InChIKey is KRLCRKLMXHBHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFN3O3/c1-2-5-20-16(23)11-21-6-8-22(9-7-21)17(24)12-25-15-4-3-13(18)10-14(15)19/h3-4,10H,2,5-9,11-12H2,1H3,(H,20,23).
What are the key properties of 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide?
2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 416.29 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide is sourced from PubChem (CID 134014572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).