3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione

C22H26FN3O2 — CID 53370658

IUPAC3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCC2=CCCCC2)c(N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C22H26FN3O2/c23-17-6-8-18(9-7-17)25-12-14-26(15-13-25)20-19(21(27)22(20)28)24-11-10-16-4-2-1-3-5-16/h4,6-9,24H,1-3,5,10-15H2
InChIKeyWPVWVJQLGUWOAY-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.05
Rot. Bonds6

About 3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione

3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 53370658) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID53370658
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCC2=CCCCC2)c(N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C22H26FN3O2/c23-17-6-8-18(9-7-17)25-12-14-26(15-13-25)20-19(21(27)22(20)28)24-11-10-16-4-2-1-3-5-16/h4,6-9,24H,1-3,5,10-15H2
InChIKeyWPVWVJQLGUWOAY-UHFFFAOYSA-N
XLogP3.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052598
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 108984156
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53370738
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704050
N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112943154
3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53368046
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113104871
3-[(2-chlorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53369691
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 20964283
2-N-[2-(cyclohexen-1-yl)ethyl]-3,4-difluorobenzene-1,2-diamine
CID 114008342
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione
CID 53368386
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331630

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (CID 53370658) is 3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is O=c1c(NCCC2=CCCCC2)c(N2CCN(c3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is WPVWVJQLGUWOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c23-17-6-8-18(9-7-17)25-12-14-26(15-13-25)20-19(21(27)22(20)28)24-11-10-16-4-2-1-3-5-16/h4,6-9,24H,1-3,5,10-15H2.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 383.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53370658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).