3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione

C24H23ClN2O2 — CID 20926844

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(-c2ccc3c(c2)CCCC3)c(N2CCN(c3cccc(Cl)c3)CC2)c1=O
InChIInChI=1S/C24H23ClN2O2/c25-19-6-3-7-20(15-19)26-10-12-27(13-11-26)22-21(23(28)24(22)29)18-9-8-16-4-1-2-5-17(16)14-18/h3,6-9,14-15H,1-2,4-5,10-13H2
InChIKeyQLMKPXDNMIZIEE-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.81
Rot. Bonds3

About 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione

3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione (PubChem CID 20926844) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
PubChem CID20926844
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(-c2ccc3c(c2)CCCC3)c(N2CCN(c3cccc(Cl)c3)CC2)c1=O
InChIInChI=1S/C24H23ClN2O2/c25-19-6-3-7-20(15-19)26-10-12-27(13-11-26)22-21(23(28)24(22)29)18-9-8-16-4-1-2-5-17(16)14-18/h3,6-9,14-15H,1-2,4-5,10-13H2
InChIKeyQLMKPXDNMIZIEE-UHFFFAOYSA-N
XLogP3.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551540
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826
1-(3-chlorophenyl)azonane
CID 145391535
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 16803367
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 22584694
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione
CID 53367674
[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]methanamine
CID 28801360
7-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 67380705
2-[4-(3-chlorophenyl)piperazin-1-yl]cyclopentan-1-one
CID 62053498
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione
CID 71964870

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione (CID 20926844) is 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione is O=c1c(-c2ccc3c(c2)CCCC3)c(N2CCN(c3cccc(Cl)c3)CC2)c1=O.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is QLMKPXDNMIZIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c25-19-6-3-7-20(15-19)26-10-12-27(13-11-26)22-21(23(28)24(22)29)18-9-8-16-4-1-2-5-17(16)14-18/h3,6-9,14-15H,1-2,4-5,10-13H2.
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 406.91 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20926844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).