2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one

C21H25F2N3O — CID 119877503

IUPAC2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCC(c1ccc(F)cc1F)N1CCN(C(=O)C(N)Cc2ccccc2)CC1
InChIInChI=1S/C21H25F2N3O/c1-15(18-8-7-17(22)14-19(18)23)25-9-11-26(12-10-25)21(27)20(24)13-16-5-3-2-4-6-16/h2-8,14-15,20H,9-13,24H2,1H3
InChIKeyCXKIDWFSYMCSCO-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.74
Rot. Bonds5

About 2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one

2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 119877503) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID119877503
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCC(c1ccc(F)cc1F)N1CCN(C(=O)C(N)Cc2ccccc2)CC1
InChIInChI=1S/C21H25F2N3O/c1-15(18-8-7-17(22)14-19(18)23)25-9-11-26(12-10-25)21(27)20(24)13-16-5-3-2-4-6-16/h2-8,14-15,20H,9-13,24H2,1H3
InChIKeyCXKIDWFSYMCSCO-UHFFFAOYSA-N
XLogP2.74
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 119877493
3-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119953698
2-amino-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119899884
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202
2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide
CID 58786673
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119827481
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 69184928
2-[4-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]acetamide
CID 94435985
2-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]acetamide
CID 56818364
(2R)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 78984555
(1-aminocyclopentyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 119877513

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 119877503) is 2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one is CC(c1ccc(F)cc1F)N1CCN(C(=O)C(N)Cc2ccccc2)CC1.
What is the InChIKey of 2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is CXKIDWFSYMCSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-15(18-8-7-17(22)14-19(18)23)25-9-11-26(12-10-25)21(27)20(24)13-16-5-3-2-4-6-16/h2-8,14-15,20H,9-13,24H2,1H3.
What are the key properties of 2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one?
2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 373.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 119877503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).