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

C21H28Cl2FN3O2 — CID 119888904

IUPAC3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)C(C)C(N)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C21H26FN3O2.2ClH/c1-15(20(23)16-6-4-3-5-7-16)21(26)25-12-10-24(11-13-25)18-9-8-17(22)14-19(18)27-2;;/h3-9,14-15,20H,10-13,23H2,1-2H3;2*1H
InChIKeyGSIPITVVYMDLJM-UHFFFAOYSA-N
MW444.38 g/mol
LogP3.66
Rot. Bonds5

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

3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119888904) has the molecular formula C21H28Cl2FN3O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
PubChem CID119888904
Molecular FormulaC21H28Cl2FN3O2
Molecular Weight444.38 g/mol
Exact Mass443.15
IUPAC Name3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)C(C)C(N)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C21H26FN3O2.2ClH/c1-15(20(23)16-6-4-3-5-7-16)21(26)25-12-10-24(11-13-25)18-9-8-17(22)14-19(18)27-2;;/h3-9,14-15,20H,10-13,23H2,1-2H3;2*1H
InChIKeyGSIPITVVYMDLJM-UHFFFAOYSA-N
XLogP3.66
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120504044
(2R)-2-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119888914
1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 111538787
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119953957
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502403
3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119710239
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119827961
(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888924
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119683428
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 119827962

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride (CID 119888904) is 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride is COc1cc(F)ccc1N1CCN(C(=O)C(C)C(N)c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is GSIPITVVYMDLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2.2ClH/c1-15(20(23)16-6-4-3-5-7-16)21(26)25-12-10-24(11-13-25)18-9-8-17(22)14-19(18)27-2;;/h3-9,14-15,20H,10-13,23H2,1-2H3;2*1H.
What are the key properties of 3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride?
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 444.38 g/mol, XLogP of 3.66, 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]-2-methyl-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119888904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).