3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

C24H26N2O3 — CID 20921684

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1N1CCN(c2c(-c3cc(C)c(C)cc3C)c(=O)c2=O)CC1
InChIInChI=1S/C24H26N2O3/c1-15-13-17(3)18(14-16(15)2)21-22(24(28)23(21)27)26-11-9-25(10-12-26)19-7-5-6-8-20(19)29-4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyMGJFMROJDKVTSY-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.21
Rot. Bonds4

About 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 20921684) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID20921684
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1N1CCN(c2c(-c3cc(C)c(C)cc3C)c(=O)c2=O)CC1
InChIInChI=1S/C24H26N2O3/c1-15-13-17(3)18(14-16(15)2)21-22(24(28)23(21)27)26-11-9-25(10-12-26)19-7-5-6-8-20(19)29-4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyMGJFMROJDKVTSY-UHFFFAOYSA-N
XLogP3.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
CID 20926840
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917462
3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 20921695
1-(2-methoxyphenyl)-4-nitrosopiperazine
CID 154814146
2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135465183
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 91669754
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione
CID 22550381
4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexan-1-one
CID 10565307
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 113077346
1-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 23932557
1-(3,5-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 2741701
3-(3,4-dimethylphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methylpyrrole-2,5-dione
CID 110548940

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (CID 20921684) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is COc1ccccc1N1CCN(c2c(-c3cc(C)c(C)cc3C)c(=O)c2=O)CC1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is MGJFMROJDKVTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-15-13-17(3)18(14-16(15)2)21-22(24(28)23(21)27)26-11-9-25(10-12-26)19-7-5-6-8-20(19)29-4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 390.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20921684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).