3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione

C22H24N2O2 — CID 10807678

IUPAC3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccc(-c3ccccc3)cc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C22H24N2O2/c1-14(22(2,3)4)23-18-19(21(26)20(18)25)24-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,23-24H,1-4H3
InChIKeyNQTKHMNHHHJDAQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.54
Rot. Bonds5

About 3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione

3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 10807678) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
PubChem CID10807678
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccc(-c3ccccc3)cc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C22H24N2O2/c1-14(22(2,3)4)23-18-19(21(26)20(18)25)24-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,23-24H,1-4H3
InChIKeyNQTKHMNHHHJDAQ-UHFFFAOYSA-N
XLogP4.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
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-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione (CID 10807678) is 3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione is CC(Nc1c(Nc2ccc(-c3ccccc3)cc2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is NQTKHMNHHHJDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-14(22(2,3)4)23-18-19(21(26)20(18)25)24-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,23-24H,1-4H3.
What are the key properties of 3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione?
3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 348.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10807678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).