3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione

C23H23ClN2O2 — CID 22551540

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)c1ccc(-c2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)cc1
InChIInChI=1S/C23H23ClN2O2/c1-15(2)16-6-8-17(9-7-16)20-21(23(28)22(20)27)26-12-10-25(11-13-26)19-5-3-4-18(24)14-19/h3-9,14-15H,10-13H2,1-2H3
InChIKeyBEDFGZLVQPIYCN-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.05
Rot. Bonds4

About 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione

3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22551540) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22551540
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)c1ccc(-c2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)cc1
InChIInChI=1S/C23H23ClN2O2/c1-15(2)16-6-8-17(9-7-16)20-21(23(28)22(20)27)26-12-10-25(11-13-26)19-5-3-4-18(24)14-19/h3-9,14-15H,10-13H2,1-2H3
InChIKeyBEDFGZLVQPIYCN-UHFFFAOYSA-N
XLogP4.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.05
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-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
CID 20926844
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione
CID 71964870
1-(3-chlorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)piperazine
CID 113076262
1-(3-chlorophenyl)-4-[1-(4-propan-2-ylphenyl)sulfonyl-4,5-dihydroimidazol-2-yl]piperazine
CID 53072037
1-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 17153034
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
1-(3-chlorophenyl)azonane
CID 145391535
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione
CID 53367674
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
1-[3-chloro-5-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]ethanone
CID 110453059
1-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-2-(methylamino)ethanol
CID 83971882

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione (CID 22551540) is 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione is CC(C)c1ccc(-c2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)cc1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is BEDFGZLVQPIYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-15(2)16-6-8-17(9-7-16)20-21(23(28)22(20)27)26-12-10-25(11-13-26)19-5-3-4-18(24)14-19/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 394.90 g/mol, XLogP of 4.05, 4 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-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22551540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).