3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

C20H26Cl2FN3O2 — CID 119953957

IUPAC3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)CC(N)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C20H24FN3O2.2ClH/c1-26-19-13-16(21)7-8-18(19)23-9-11-24(12-10-23)20(25)14-17(22)15-5-3-2-4-6-15;;/h2-8,13,17H,9-12,14,22H2,1H3;2*1H
InChIKeyTYQQNNANHASCMR-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.42
Rot. Bonds5

About 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119953957) has the molecular formula C20H26Cl2FN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119953957
Molecular FormulaC20H26Cl2FN3O2
Molecular Weight430.35 g/mol
Exact Mass429.14
IUPAC Name3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)CC(N)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C20H24FN3O2.2ClH/c1-26-19-13-16(21)7-8-18(19)23-9-11-24(12-10-23)20(25)14-17(22)15-5-3-2-4-6-15;;/h2-8,13,17H,9-12,14,22H2,1H3;2*1H
InChIKeyTYQQNNANHASCMR-UHFFFAOYSA-N
XLogP3.42
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952615
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119888904
1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 111538787
(2R)-2-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119888914
2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119888892
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120504044
3-amino-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952731
3-amino-1-[4-(2-methoxyacetyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119949477
3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949482
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838
3-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119953698
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119953957) is 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is COc1cc(F)ccc1N1CCN(C(=O)CC(N)c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is TYQQNNANHASCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2.2ClH/c1-26-19-13-16(21)7-8-18(19)23-9-11-24(12-10-23)20(25)14-17(22)15-5-3-2-4-6-15;;/h2-8,13,17H,9-12,14,22H2,1H3;2*1H.
What are the key properties of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 430.35 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119953957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).