3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

C20H23ClFN3O2 — CID 109027259

IUPAC3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(Cl)cc1NCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23ClFN3O2/c1-27-19-7-2-15(21)14-18(19)23-9-8-20(26)25-12-10-24(11-13-25)17-5-3-16(22)4-6-17/h2-7,14,23H,8-13H2,1H3
InChIKeyXEPJSXYTWCOFDW-UHFFFAOYSA-N
MW391.87 g/mol
LogP3.64
Rot. Bonds6

About 3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 109027259) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID109027259
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(Cl)cc1NCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23ClFN3O2/c1-27-19-7-2-15(21)14-18(19)23-9-8-20(26)25-12-10-24(11-13-25)17-5-3-16(22)4-6-17/h2-7,14,23H,8-13H2,1H3
InChIKeyXEPJSXYTWCOFDW-UHFFFAOYSA-N
XLogP3.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109033715
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
3-(3-chloro-4-fluoroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027256
3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561086
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 120655428
2-(2,5-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002270
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119413450
3-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027257
3-(2-methoxy-5-methylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 47877476
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 87030249

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 109027259) is 3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is COc1ccc(Cl)cc1NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is XEPJSXYTWCOFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2/c1-27-19-7-2-15(21)14-18(19)23-9-8-20(26)25-12-10-24(11-13-25)17-5-3-16(22)4-6-17/h2-7,14,23H,8-13H2,1H3.
What are the key properties of 3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 391.87 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109027259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).