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

C21H22N2O3 — CID 110594768

IUPAC3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccccc3)C(=O)N(CC(C)C)C2=O)c1
InChIInChI=1S/C21H22N2O3/c1-14(2)13-23-20(24)18(15-8-5-4-6-9-15)19(21(23)25)22-16-10-7-11-17(12-16)26-3/h4-12,14,22H,13H2,1-3H3
InChIKeyQIUPTSUWAQFLLD-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.54
Rot. Bonds6

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

3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110594768) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
PubChem CID110594768
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccccc3)C(=O)N(CC(C)C)C2=O)c1
InChIInChI=1S/C21H22N2O3/c1-14(2)13-23-20(24)18(15-8-5-4-6-9-15)19(21(23)25)22-16-10-7-11-17(12-16)26-3/h4-12,14,22H,13H2,1-3H3
InChIKeyQIUPTSUWAQFLLD-UHFFFAOYSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110590156
3-(3-methoxyanilino)-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110594168
1-(2-methylpropyl)-3-phenyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110559954
1-[(4-fluorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594690
1-[(2-chlorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594265
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594942
3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110599479
3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593067
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110599477
3-(3,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110587964
3-anilino-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597852

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione (CID 110594768) is 3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione is COc1cccc(NC2=C(c3ccccc3)C(=O)N(CC(C)C)C2=O)c1.
What is the InChIKey of 3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is QIUPTSUWAQFLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(2)13-23-20(24)18(15-8-5-4-6-9-15)19(21(23)25)22-16-10-7-11-17(12-16)26-3/h4-12,14,22H,13H2,1-3H3.
What are the key properties of 3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione?
3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 350.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110594768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).