2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide

C17H23BrFN3O3 — CID 51953347

IUPAC2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)[C@@H](C)Oc2ccc(F)cc2Br)CC1
InChIInChI=1S/C17H23BrFN3O3/c1-3-20-16(23)11-21-6-8-22(9-7-21)17(24)12(2)25-15-5-4-13(19)10-14(15)18/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyFBHOBPISPSDFMG-GFCCVEGCSA-N
MW416.29 g/mol
LogP1.64
Rot. Bonds6

About 2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide

2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide (PubChem CID 51953347) has the molecular formula C17H23BrFN3O3 and a molecular weight of 416.29 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
PubChem CID51953347
Molecular FormulaC17H23BrFN3O3
Molecular Weight416.29 g/mol
Exact Mass415.09
IUPAC Name2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)[C@@H](C)Oc2ccc(F)cc2Br)CC1
InChIInChI=1S/C17H23BrFN3O3/c1-3-20-16(23)11-21-6-8-22(9-7-21)17(24)12(2)25-15-5-4-13(19)10-14(15)18/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyFBHOBPISPSDFMG-GFCCVEGCSA-N
XLogP1.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 52760708
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119518608
2-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566581
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575164
2-(2-bromo-4-fluorophenoxy)-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 47041388
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124686246
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 46634903
ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate
CID 55562209
2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 55691267
(2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 124680092

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide (CID 51953347) is 2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(C(=O)[C@@H](C)Oc2ccc(F)cc2Br)CC1.
What is the InChIKey of 2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide?
The InChIKey is FBHOBPISPSDFMG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23BrFN3O3/c1-3-20-16(23)11-21-6-8-22(9-7-21)17(24)12(2)25-15-5-4-13(19)10-14(15)18/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,23)/t12-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide?
2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide has a molecular weight of 416.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 51953347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).