1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione

C21H22N2O3 — CID 69145630

IUPAC1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(Nc2ccc(OC)cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C21H22N2O3/c1-3-4-14-23-20(24)18(15-8-6-5-7-9-15)19(21(23)25)22-16-10-12-17(26-2)13-11-16/h5-13,22H,3-4,14H2,1-2H3
InChIKeyPFDFDNRHBYZBHD-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.69
Rot. Bonds7

About 1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione

1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione (PubChem CID 69145630) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
PubChem CID69145630
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(Nc2ccc(OC)cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C21H22N2O3/c1-3-4-14-23-20(24)18(15-8-6-5-7-9-15)19(21(23)25)22-16-10-12-17(26-2)13-11-16/h5-13,22H,3-4,14H2,1-2H3
InChIKeyPFDFDNRHBYZBHD-UHFFFAOYSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione (CID 69145630) is 1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione is CCCCN1C(=O)C(Nc2ccc(OC)cc2)=C(c2ccccc2)C1=O.
What is the InChIKey of 1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione?
The InChIKey is PFDFDNRHBYZBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-4-14-23-20(24)18(15-8-6-5-7-9-15)19(21(23)25)22-16-10-12-17(26-2)13-11-16/h5-13,22H,3-4,14H2,1-2H3.
What are the key properties of 1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione?
1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione has a molecular weight of 350.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 69145630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).