3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

C23H30N2O2 — CID 20921695

IUPAC3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(N3CCN(C4CCCCC4)CC3)c(=O)c2=O)cc1C
InChIInChI=1S/C23H30N2O2/c1-15-13-17(3)19(14-16(15)2)20-21(23(27)22(20)26)25-11-9-24(10-12-25)18-7-5-4-6-8-18/h13-14,18H,4-12H2,1-3H3
InChIKeyYXSFJCGBHQQGJR-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.33
Rot. Bonds3

About 3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 20921695) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID20921695
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(N3CCN(C4CCCCC4)CC3)c(=O)c2=O)cc1C
InChIInChI=1S/C23H30N2O2/c1-15-13-17(3)19(14-16(15)2)20-21(23(27)22(20)26)25-11-9-24(10-12-25)18-7-5-4-6-8-18/h13-14,18H,4-12H2,1-3H3
InChIKeyYXSFJCGBHQQGJR-UHFFFAOYSA-N
XLogP3.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (CID 20921695) is 3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1cc(C)c(-c2c(N3CCN(C4CCCCC4)CC3)c(=O)c2=O)cc1C.
What is the InChIKey of 3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is YXSFJCGBHQQGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-15-13-17(3)19(14-16(15)2)20-21(23(27)22(20)26)25-11-9-24(10-12-25)18-7-5-4-6-8-18/h13-14,18H,4-12H2,1-3H3.
What are the key properties of 3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 366.51 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylpiperazin-1-yl)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20921695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).