3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione

C15H17NO3 — CID 22550551

IUPAC3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
SMILESCOCCNc1c(-c2ccc(C)c(C)c2)c(=O)c1=O
InChIInChI=1S/C15H17NO3/c1-9-4-5-11(8-10(9)2)12-13(15(18)14(12)17)16-6-7-19-3/h4-5,8,16H,6-7H2,1-3H3
InChIKeyBGLIVTARCTWYID-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.62
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione

3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 22550551) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
PubChem CID22550551
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
SMILESCOCCNc1c(-c2ccc(C)c(C)c2)c(=O)c1=O
InChIInChI=1S/C15H17NO3/c1-9-4-5-11(8-10(9)2)12-13(15(18)14(12)17)16-6-7-19-3/h4-5,8,16H,6-7H2,1-3H3
InChIKeyBGLIVTARCTWYID-UHFFFAOYSA-N
XLogP1.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550487
3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550538
3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550502
3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 146180596
6-(3,4-dimethylphenyl)-3-[(2-methoxyethylamino)methyl]-1H-pyridin-2-one
CID 82520167
ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 22550510
2-methoxy-N-(2-methoxyethyl)-6-methylaniline
CID 131854932
2-ethyl-4-fluoro-N-(2-methoxyethyl)-6-methylaniline
CID 14253957
N-(2-methoxyethyl)-4-[4-[4-(2-methoxyethylamino)phenyl]-2,3,5,6-tetramethylphenyl]aniline
CID 142154386
3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550568
6-(3,4-dimethylphenyl)-3-[(2-methoxyethylamino)methyl]-1-methylpyridin-2-one
CID 82520140
3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 53368502

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione (CID 22550551) is 3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione is COCCNc1c(-c2ccc(C)c(C)c2)c(=O)c1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BGLIVTARCTWYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9-4-5-11(8-10(9)2)12-13(15(18)14(12)17)16-6-7-19-3/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 259.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).