3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione

C25H28ClN3O3 — CID 110599598

IUPAC3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(CCCN3CCOCC3)C2=O)cc1C
InChIInChI=1S/C25H28ClN3O3/c1-17-4-9-21(16-18(17)2)27-23-22(19-5-7-20(26)8-6-19)24(30)29(25(23)31)11-3-10-28-12-14-32-15-13-28/h4-9,16,27H,3,10-15H2,1-2H3
InChIKeyBMHGBXQAWXPJGD-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.87
Rot. Bonds7

About 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione (PubChem CID 110599598) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
PubChem CID110599598
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(CCCN3CCOCC3)C2=O)cc1C
InChIInChI=1S/C25H28ClN3O3/c1-17-4-9-21(16-18(17)2)27-23-22(19-5-7-20(26)8-6-19)24(30)29(25(23)31)11-3-10-28-12-14-32-15-13-28/h4-9,16,27H,3,10-15H2,1-2H3
InChIKeyBMHGBXQAWXPJGD-UHFFFAOYSA-N
XLogP3.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110599596
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110599581
3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594911
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110586607
3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110544437
3-(4-fluoroanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594910
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110586590
3-(4-ethoxyanilino)-4-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110593177
3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110549525
3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592959
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110588062
3-(4-fluoroanilino)-4-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110597949

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione (CID 110599598) is 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione is Cc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(CCCN3CCOCC3)C2=O)cc1C.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The InChIKey is BMHGBXQAWXPJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-17-4-9-21(16-18(17)2)27-23-22(19-5-7-20(26)8-6-19)24(30)29(25(23)31)11-3-10-28-12-14-32-15-13-28/h4-9,16,27H,3,10-15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione has a molecular weight of 453.97 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).