3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C27H27N3O3 — CID 110598497

IUPAC3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc(N(C)C)cc2)C(=O)N(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C27H27N3O3/c1-17-10-15-22(18(2)16-17)30-26(31)24(21-8-6-7-9-23(21)33-5)25(27(30)32)28-19-11-13-20(14-12-19)29(3)4/h6-16,28H,1-5H3
InChIKeyHQAHQAROEKAADH-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.77
Rot. Bonds6

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

3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110598497) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110598497
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc(N(C)C)cc2)C(=O)N(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C27H27N3O3/c1-17-10-15-22(18(2)16-17)30-26(31)24(21-8-6-7-9-23(21)33-5)25(27(30)32)28-19-11-13-20(14-12-19)29(3)4/h6-16,28H,1-5H3
InChIKeyHQAHQAROEKAADH-UHFFFAOYSA-N
XLogP4.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.77
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-(2,4-dimethylphenyl)-3-(4-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598509
1-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110598504
3-[4-(dimethylamino)anilino]-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595959
3-(3,5-dimethoxyanilino)-4-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110598556
3-[4-(dimethylamino)anilino]-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110597587
3-(4-methoxyanilino)-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110598415
1-(2,3-dimethylphenyl)-3-(4-methoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598255
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110589876
3-(3-fluoroanilino)-4-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110598565
3-(3,4-dimethylanilino)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595997
1-(2,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587374
3-(4-fluoroanilino)-4-(2-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110598289

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110598497) is 3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(Nc2ccc(N(C)C)cc2)C(=O)N(c2ccc(C)cc2C)C1=O.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is HQAHQAROEKAADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-17-10-15-22(18(2)16-17)30-26(31)24(21-8-6-7-9-23(21)33-5)25(27(30)32)28-19-11-13-20(14-12-19)29(3)4/h6-16,28H,1-5H3.
What are the key properties of 3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 441.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110598497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).