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

C28H29N3O3 — CID 110589041

IUPAC3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
SMILESCOc1ccccc1CN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C28H29N3O3/c1-18-10-11-20(16-19(18)2)25-26(29-22-12-14-23(15-13-22)30(3)4)28(33)31(27(25)32)17-21-8-6-7-9-24(21)34-5/h6-16,29H,17H2,1-5H3
InChIKeyPDVPRVMJGHTUAM-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.77
Rot. Bonds7

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

3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione (PubChem CID 110589041) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
PubChem CID110589041
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
SMILESCOc1ccccc1CN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C28H29N3O3/c1-18-10-11-20(16-19(18)2)25-26(29-22-12-14-23(15-13-22)30(3)4)28(33)31(27(25)32)17-21-8-6-7-9-24(21)34-5/h6-16,29H,17H2,1-5H3
InChIKeyPDVPRVMJGHTUAM-UHFFFAOYSA-N
XLogP4.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
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-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588808
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110589022
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione
CID 110596902
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione
CID 110599080
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110593009
3-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110589876
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
3-(2,3-dimethylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594736
3-(3-fluoroanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594724
3-[4-(dimethylamino)anilino]-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110597587
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110597114

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione (CID 110589041) is 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione is COc1ccccc1CN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
The InChIKey is PDVPRVMJGHTUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-18-10-11-20(16-19(18)2)25-26(29-22-12-14-23(15-13-22)30(3)4)28(33)31(27(25)32)17-21-8-6-7-9-24(21)34-5/h6-16,29H,17H2,1-5H3.
What are the key properties of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione has a molecular weight of 455.56 g/mol, XLogP of 4.77, 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-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110589041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).