3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione

C22H22N2O2 — CID 22550381

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione
SMILESCc1cccc(N2CCN(c3c(-c4ccccc4)c(=O)c3=O)CC2)c1C
InChIInChI=1S/C22H22N2O2/c1-15-7-6-10-18(16(15)2)23-11-13-24(14-12-23)20-19(21(25)22(20)26)17-8-4-3-5-9-17/h3-10H,11-14H2,1-2H3
InChIKeyBLFRQNUMLYKLIJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.89
Rot. Bonds3

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione (PubChem CID 22550381) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione
PubChem CID22550381
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione
SMILESCc1cccc(N2CCN(c3c(-c4ccccc4)c(=O)c3=O)CC2)c1C
InChIInChI=1S/C22H22N2O2/c1-15-7-6-10-18(16(15)2)23-11-13-24(14-12-23)20-19(21(25)22(20)26)17-8-4-3-5-9-17/h3-10H,11-14H2,1-2H3
InChIKeyBLFRQNUMLYKLIJ-UHFFFAOYSA-N
XLogP2.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.89
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-(2,3-dimethylphenyl)piperazin-1-yl]-1,4-diphenylpyrrole-2,5-dione
CID 110561095
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561546
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110559937
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
4-(2,3-dimethylphenyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 742913
4-(2,3-dimethylphenyl)-N,N-diphenylpiperazine-1-carboxamide
CID 1305709
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 20921684
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine
CID 51170901
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 108521011
N'-benzoyl-4-(2,3-dimethylphenyl)piperazine-1-carbohydrazide
CID 51113389
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanol
CID 142710465

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione (CID 22550381) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione is Cc1cccc(N2CCN(c3c(-c4ccccc4)c(=O)c3=O)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione?
The InChIKey is BLFRQNUMLYKLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-7-6-10-18(16(15)2)23-11-13-24(14-12-23)20-19(21(25)22(20)26)17-8-4-3-5-9-17/h3-10H,11-14H2,1-2H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione has a molecular weight of 346.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).