1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone

C21H26FN3O — CID 109000400

IUPAC1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
SMILESO=C(CNCCc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26FN3O/c22-20-8-6-18(7-9-20)10-11-23-16-21(26)25-14-12-24(13-15-25)17-19-4-2-1-3-5-19/h1-9,23H,10-17H2
InChIKeyQMZIMFLDAHBWNQ-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.30
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone

1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone (PubChem CID 109000400) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
PubChem CID109000400
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
SMILESO=C(CNCCc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26FN3O/c22-20-8-6-18(7-9-20)10-11-23-16-21(26)25-14-12-24(13-15-25)17-19-4-2-1-3-5-19/h1-9,23H,10-17H2
InChIKeyQMZIMFLDAHBWNQ-UHFFFAOYSA-N
XLogP2.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17439386
1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one
CID 109026849
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)-2-(cyclopropylmethylamino)ethanone;dihydrochloride
CID 119826750
2-[2-(4-chlorophenyl)ethylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002113
1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 11762084
1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119399445
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
N-[(4-fluorophenyl)methyl]-2-(2-phenylethylamino)acetamide
CID 108997842

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone (CID 109000400) is 1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone is O=C(CNCCc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone?
The InChIKey is QMZIMFLDAHBWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c22-20-8-6-18(7-9-20)10-11-23-16-21(26)25-14-12-24(13-15-25)17-19-4-2-1-3-5-19/h1-9,23H,10-17H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone has a molecular weight of 355.46 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone is sourced from PubChem (CID 109000400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).