3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

C22H28FN3O2 — CID 109025121

IUPAC3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCNCCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O2/c1-28-21-8-6-20(7-9-21)25-14-16-26(17-15-25)22(27)11-13-24-12-10-18-2-4-19(23)5-3-18/h2-9,24H,10-17H2,1H3
InChIKeyIEBONQZVJXABRX-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.71
Rot. Bonds8

About 3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 109025121) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID109025121
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCNCCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O2/c1-28-21-8-6-20(7-9-21)25-14-16-26(17-15-25)22(27)11-13-24-12-10-18-2-4-19(23)5-3-18/h2-9,24H,10-17H2,1H3
InChIKeyIEBONQZVJXABRX-UHFFFAOYSA-N
XLogP2.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-phenylethylamino)propan-1-one
CID 109024278
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169577
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 109025749
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
3-(ethylamino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 62832473
(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9082041
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
4-fluoro-N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55956692
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 1056337
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methoxyphenyl)propanamide
CID 42224826
3-[2-(4-fluorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014322

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 109025121) is 3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccc(N2CCN(C(=O)CCNCCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is IEBONQZVJXABRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-28-21-8-6-20(7-9-21)25-14-16-26(17-15-25)22(27)11-13-24-12-10-18-2-4-19(23)5-3-18/h2-9,24H,10-17H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 385.48 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109025121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).