3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione

C19H26N2O2 — CID 10495490

IUPAC3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(NCc2c(C)cc(C)cc2C)c(=O)c1=O
InChIInChI=1S/C19H26N2O2/c1-7-19(5,6)21-16-15(17(22)18(16)23)20-10-14-12(3)8-11(2)9-13(14)4/h8-9,20-21H,7,10H2,1-6H3
InChIKeyFMDFTVNYSYNXED-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.42
Rot. Bonds6

About 3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione

3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 10495490) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID10495490
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(NCc2c(C)cc(C)cc2C)c(=O)c1=O
InChIInChI=1S/C19H26N2O2/c1-7-19(5,6)21-16-15(17(22)18(16)23)20-10-14-12(3)8-11(2)9-13(14)4/h8-9,20-21H,7,10H2,1-6H3
InChIKeyFMDFTVNYSYNXED-UHFFFAOYSA-N
XLogP3.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.42
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-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 10495490) is 3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione is CCC(C)(C)Nc1c(NCc2c(C)cc(C)cc2C)c(=O)c1=O.
What is the InChIKey of 3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is FMDFTVNYSYNXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-7-19(5,6)21-16-15(17(22)18(16)23)20-10-14-12(3)8-11(2)9-13(14)4/h8-9,20-21H,7,10H2,1-6H3.
What are the key properties of 3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 314.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-ylamino)-4-[(2,4,6-trimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10495490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).