3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione

C24H28N2O2 — CID 46845217

IUPAC3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)c1ccc(Nc2c(Nc3ccc(C(C)(C)C)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C24H28N2O2/c1-23(2,3)15-7-11-17(12-8-15)25-19-20(22(28)21(19)27)26-18-13-9-16(10-14-18)24(4,5)6/h7-14,25-26H,1-6H3
InChIKeyNACXEYHDFJYAED-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.36
Rot. Bonds4

About 3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione

3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 46845217) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione
PubChem CID46845217
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)c1ccc(Nc2c(Nc3ccc(C(C)(C)C)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C24H28N2O2/c1-23(2,3)15-7-11-17(12-8-15)25-19-20(22(28)21(19)27)26-18-13-9-16(10-14-18)24(4,5)6/h7-14,25-26H,1-6H3
InChIKeyNACXEYHDFJYAED-UHFFFAOYSA-N
XLogP5.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione (CID 46845217) is 3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione is CC(C)(C)c1ccc(Nc2c(Nc3ccc(C(C)(C)C)cc3)c(=O)c2=O)cc1.
What is the InChIKey of 3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is NACXEYHDFJYAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-23(2,3)15-7-11-17(12-8-15)25-19-20(22(28)21(19)27)26-18-13-9-16(10-14-18)24(4,5)6/h7-14,25-26H,1-6H3.
What are the key properties of 3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione?
3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 376.50 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 46845217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).