2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride

C19H24Cl2FN3O2 — CID 119888892

IUPAC2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)Cc2ccc(N)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H22FN3O2.2ClH/c1-25-18-13-15(20)4-7-17(18)22-8-10-23(11-9-22)19(24)12-14-2-5-16(21)6-3-14;;/h2-7,13H,8-12,21H2,1H3;2*1H
InChIKeyQXGBQSBTBGEURT-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.15
Rot. Bonds4

About 2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride

2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119888892) has the molecular formula C19H24Cl2FN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119888892
Molecular FormulaC19H24Cl2FN3O2
Molecular Weight416.32 g/mol
Exact Mass415.12
IUPAC Name2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)Cc2ccc(N)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H22FN3O2.2ClH/c1-25-18-13-15(20)4-7-17(18)22-8-10-23(11-9-22)19(24)12-14-2-5-16(21)6-3-14;;/h2-7,13H,8-12,21H2,1H3;2*1H
InChIKeyQXGBQSBTBGEURT-UHFFFAOYSA-N
XLogP3.15
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113079882
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618
(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888924
(2R)-2-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119888914
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119953957
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
(1-aminocyclopentyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 119888907
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120504044
4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 96693290
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119888920
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride (CID 119888892) is 2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride is COc1cc(F)ccc1N1CCN(C(=O)Cc2ccc(N)cc2)CC1.Cl.Cl.
What is the InChIKey of 2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is QXGBQSBTBGEURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2.2ClH/c1-25-18-13-15(20)4-7-17(18)22-8-10-23(11-9-22)19(24)12-14-2-5-16(21)6-3-14;;/h2-7,13H,8-12,21H2,1H3;2*1H.
What are the key properties of 2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride?
2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 416.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119888892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).