3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione

C23H27N3O4 — CID 110597139

IUPAC3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(C(C)C)C2=O)cc1OC
InChIInChI=1S/C23H27N3O4/c1-14(2)26-22(27)20(15-7-12-18(29-5)19(13-15)30-6)21(23(26)28)24-16-8-10-17(11-9-16)25(3)4/h7-14,24H,1-6H3
InChIKeyNIODBHWMDHYCLZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.37
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione (PubChem CID 110597139) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione
PubChem CID110597139
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(C(C)C)C2=O)cc1OC
InChIInChI=1S/C23H27N3O4/c1-14(2)26-22(27)20(15-7-12-18(29-5)19(13-15)30-6)21(23(26)28)24-16-8-10-17(11-9-16)25(3)4/h7-14,24H,1-6H3
InChIKeyNIODBHWMDHYCLZ-UHFFFAOYSA-N
XLogP3.37
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110597135
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione
CID 110596902
3-(3,4-dimethoxyphenyl)-4-(2,3-dimethylanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110597154
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110597114
3-[4-(diethylamino)anilino]-4-(4-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110593192
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110589239
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586763
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110589041
3-[4-(dimethylamino)anilino]-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595959
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110597175
3-[4-(diethylamino)anilino]-4-phenyl-1-propan-2-ylpyrrole-2,5-dione
CID 110594969

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione (CID 110597139) is 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione is COc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(C(C)C)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione?
The InChIKey is NIODBHWMDHYCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(2)26-22(27)20(15-7-12-18(29-5)19(13-15)30-6)21(23(26)28)24-16-8-10-17(11-9-16)25(3)4/h7-14,24H,1-6H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione has a molecular weight of 409.49 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110597139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).