3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione

C17H22N2O2 — CID 10755654

IUPAC3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(NC(C)(C)C)c(=O)c2=O)c(C)c1
InChIInChI=1S/C17H22N2O2/c1-10-6-7-12(11(2)8-10)9-18-13-14(16(21)15(13)20)19-17(3,4)5/h6-8,18-19H,9H2,1-5H3
InChIKeyORKQBLMVUVYQIT-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.72
Rot. Bonds4

About 3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione

3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 10755654) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID10755654
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(NC(C)(C)C)c(=O)c2=O)c(C)c1
InChIInChI=1S/C17H22N2O2/c1-10-6-7-12(11(2)8-10)9-18-13-14(16(21)15(13)20)19-17(3,4)5/h6-8,18-19H,9H2,1-5H3
InChIKeyORKQBLMVUVYQIT-UHFFFAOYSA-N
XLogP2.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.72
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-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 10755654) is 3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione is Cc1ccc(CNc2c(NC(C)(C)C)c(=O)c2=O)c(C)c1.
What is the InChIKey of 3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is ORKQBLMVUVYQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-10-6-7-12(11(2)8-10)9-18-13-14(16(21)15(13)20)19-17(3,4)5/h6-8,18-19H,9H2,1-5H3.
What are the key properties of 3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 286.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-[(2,4-dimethylphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10755654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).