3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione

C21H22FN3O3 — CID 110586303

IUPAC3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H22FN3O3/c1-24(2)17-10-8-16(9-11-17)23-19-18(14-4-6-15(22)7-5-14)20(26)25(21(19)27)12-13-28-3/h4-11,23H,12-13H2,1-3H3
InChIKeyMBYKWVLURYTJQQ-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.73
Rot. Bonds7

About 3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione

3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione (PubChem CID 110586303) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
PubChem CID110586303
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H22FN3O3/c1-24(2)17-10-8-16(9-11-17)23-19-18(14-4-6-15(22)7-5-14)20(26)25(21(19)27)12-13-28-3/h4-11,23H,12-13H2,1-3H3
InChIKeyMBYKWVLURYTJQQ-UHFFFAOYSA-N
XLogP2.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586533
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110586332
3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594584
3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594695
3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110586310
3-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593131
3-[4-(dimethylamino)anilino]-4-phenyl-1-propylpyrrole-2,5-dione
CID 110594486
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110586356
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586363
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione
CID 110596902
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110585947
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110589022

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione (CID 110586303) is 3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione is COCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The InChIKey is MBYKWVLURYTJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-24(2)17-10-8-16(9-11-17)23-19-18(14-4-6-15(22)7-5-14)20(26)25(21(19)27)12-13-28-3/h4-11,23H,12-13H2,1-3H3.
What are the key properties of 3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione has a molecular weight of 383.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).