3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione

C21H21NO4 — CID 22551522

IUPAC3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)c(OC)c1
InChIInChI=1S/C21H21NO4/c1-12(2)13-5-7-14(8-6-13)18-19(21(24)20(18)23)22-16-10-9-15(25-3)11-17(16)26-4/h5-12,22H,1-4H3
InChIKeyRWMHUDBCOGENEG-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.83
Rot. Bonds6

About 3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione

3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22551522) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22551522
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)c(OC)c1
InChIInChI=1S/C21H21NO4/c1-12(2)13-5-7-14(8-6-13)18-19(21(24)20(18)23)22-16-10-9-15(25-3)11-17(16)26-4/h5-12,22H,1-4H3
InChIKeyRWMHUDBCOGENEG-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)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

Related Compounds

3-(3,5-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551523
1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991641
3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551524
2-N-(2,4-dimethoxyphenyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903143
5-(2,4-dimethoxyanilino)-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109243833
(3R)-N-(2,4-dimethoxyphenyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7323922
2,4-dimethoxy-N-methylaniline;ethane
CID 143206191
3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550232
2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
CID 129009526
N-(2,4-dimethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 112999258
6-chloro-N-(2,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-amine
CID 63734235
3-(2,4-dimethoxyanilino)-2-phenylinden-1-one
CID 22432990

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione (CID 22551522) is 3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione is COc1ccc(Nc2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is RWMHUDBCOGENEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-12(2)13-5-7-14(8-6-13)18-19(21(24)20(18)23)22-16-10-9-15(25-3)11-17(16)26-4/h5-12,22H,1-4H3.
What are the key properties of 3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 351.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22551522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).