1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride

C17H25ClFN3O2 — CID 119754849

IUPAC1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(C(=O)Cc2ccccc2F)CC1.Cl
InChIInChI=1S/C17H24FN3O2.ClH/c1-19-8-4-7-16(22)20-9-11-21(12-10-20)17(23)13-14-5-2-3-6-15(14)18;/h2-3,5-6,19H,4,7-13H2,1H3;1H
InChIKeyDUOJXBNXSPRCGL-UHFFFAOYSA-N
MW357.86 g/mol
LogP1.46
Rot. Bonds6

About 1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride

1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride (PubChem CID 119754849) has the molecular formula C17H25ClFN3O2 and a molecular weight of 357.86 g/mol. Its IUPAC name is 1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
PubChem CID119754849
Molecular FormulaC17H25ClFN3O2
Molecular Weight357.86 g/mol
Exact Mass357.16
IUPAC Name1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(C(=O)Cc2ccccc2F)CC1.Cl
InChIInChI=1S/C17H24FN3O2.ClH/c1-19-8-4-7-16(22)20-9-11-21(12-10-20)17(23)13-14-5-2-3-6-15(14)18;/h2-3,5-6,19H,4,7-13H2,1H3;1H
InChIKeyDUOJXBNXSPRCGL-UHFFFAOYSA-N
XLogP1.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 51.46
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-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119720775
2-(2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119260723
2-(2-fluorophenyl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 115304559
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284
N-[(2-fluorophenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119679682
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 110611599
1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone;hydrochloride
CID 102553352
(2R)-2-amino-1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119306879
N-butyl-2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 43020083
2-(2-fluorophenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60590521
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 43251243
9-(2-fluorophenyl)-1-piperidin-1-ylnonan-1-one
CID 171353148

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride (CID 119754849) is 1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride is CNCCCC(=O)N1CCN(C(=O)Cc2ccccc2F)CC1.Cl.
What is the InChIKey of 1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The InChIKey is DUOJXBNXSPRCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2.ClH/c1-19-8-4-7-16(22)20-9-11-21(12-10-20)17(23)13-14-5-2-3-6-15(14)18;/h2-3,5-6,19H,4,7-13H2,1H3;1H.
What are the key properties of 1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride has a molecular weight of 357.86 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride is sourced from PubChem (CID 119754849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).