1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride

C17H26Cl2FN3O3 — CID 119837006

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
SMILESCOCCNCC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1.Cl.Cl
InChIInChI=1S/C17H24FN3O3.2ClH/c1-13(22)14-3-4-16(15(18)11-14)20-6-8-21(9-7-20)17(23)12-19-5-10-24-2;;/h3-4,11,19H,5-10,12H2,1-2H3;2*1H
InChIKeyUFZJZAAVYZLDBV-UHFFFAOYSA-N
MW410.32 g/mol
LogP1.76
Rot. Bonds7

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride (PubChem CID 119837006) has the molecular formula C17H26Cl2FN3O3 and a molecular weight of 410.32 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
PubChem CID119837006
Molecular FormulaC17H26Cl2FN3O3
Molecular Weight410.32 g/mol
Exact Mass409.13
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
SMILESCOCCNCC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1.Cl.Cl
InChIInChI=1S/C17H24FN3O3.2ClH/c1-13(22)14-3-4-16(15(18)11-14)20-6-8-21(9-7-20)17(23)12-19-5-10-24-2;;/h3-4,11,19H,5-10,12H2,1-2H3;2*1H
InChIKeyUFZJZAAVYZLDBV-UHFFFAOYSA-N
XLogP1.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride (CID 119837006) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride is COCCNCC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride?
The InChIKey is UFZJZAAVYZLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3.2ClH/c1-13(22)14-3-4-16(15(18)11-14)20-6-8-21(9-7-20)17(23)12-19-5-10-24-2;;/h3-4,11,19H,5-10,12H2,1-2H3;2*1H.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride has a molecular weight of 410.32 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride is sourced from PubChem (CID 119837006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).