1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone

C22H28FN3O2 — CID 58511936

IUPAC1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(NCCCCN2CCN(c3ccc(F)cc3)CC2)c(O)c1
InChIInChI=1S/C22H28FN3O2/c1-17(27)18-4-9-21(22(28)16-18)24-10-2-3-11-25-12-14-26(15-13-25)20-7-5-19(23)6-8-20/h4-9,16,24,28H,2-3,10-15H2,1H3
InChIKeyJTIUCQVZVARGSL-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.75
Rot. Bonds8

About 1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone

1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone (PubChem CID 58511936) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone
PubChem CID58511936
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(NCCCCN2CCN(c3ccc(F)cc3)CC2)c(O)c1
InChIInChI=1S/C22H28FN3O2/c1-17(27)18-4-9-21(22(28)16-18)24-10-2-3-11-25-12-14-26(15-13-25)20-7-5-19(23)6-8-20/h4-9,16,24,28H,2-3,10-15H2,1H3
InChIKeyJTIUCQVZVARGSL-UHFFFAOYSA-N
XLogP3.75
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone?
The IUPAC name of 1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone (CID 58511936) is 1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone is CC(=O)c1ccc(NCCCCN2CCN(c3ccc(F)cc3)CC2)c(O)c1.
What is the InChIKey of 1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone?
The InChIKey is JTIUCQVZVARGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-17(27)18-4-9-21(22(28)16-18)24-10-2-3-11-25-12-14-26(15-13-25)20-7-5-19(23)6-8-20/h4-9,16,24,28H,2-3,10-15H2,1H3.
What are the key properties of 1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone?
1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone has a molecular weight of 385.48 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butylamino]-3-hydroxyphenyl]ethanone is sourced from PubChem (CID 58511936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).