3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione

C22H26N2O2 — CID 138958684

IUPAC3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCCCCc1ccc(NC2CC(=O)N(c3cc(C)ccc3C)C2=O)cc1
InChIInChI=1S/C22H26N2O2/c1-4-5-6-17-9-11-18(12-10-17)23-19-14-21(25)24(22(19)26)20-13-15(2)7-8-16(20)3/h7-13,19,23H,4-6,14H2,1-3H3
InChIKeyKGPHLWUQWOQSSE-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.39
Rot. Bonds6

About 3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione

3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 138958684) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID138958684
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCCCCc1ccc(NC2CC(=O)N(c3cc(C)ccc3C)C2=O)cc1
InChIInChI=1S/C22H26N2O2/c1-4-5-6-17-9-11-18(12-10-17)23-19-14-21(25)24(22(19)26)20-13-15(2)7-8-16(20)3/h7-13,19,23H,4-6,14H2,1-3H3
InChIKeyKGPHLWUQWOQSSE-UHFFFAOYSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione (CID 138958684) is 3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione is CCCCc1ccc(NC2CC(=O)N(c3cc(C)ccc3C)C2=O)cc1.
What is the InChIKey of 3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is KGPHLWUQWOQSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-4-5-6-17-9-11-18(12-10-17)23-19-14-21(25)24(22(19)26)20-13-15(2)7-8-16(20)3/h7-13,19,23H,4-6,14H2,1-3H3.
What are the key properties of 3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione?
3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 350.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 138958684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).