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

C25H29N3O3 — CID 110594911

IUPAC3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3ccccc3)C(=O)N(CCCN3CCOCC3)C2=O)c1
InChIInChI=1S/C25H29N3O3/c1-18-15-19(2)17-21(16-18)26-23-22(20-7-4-3-5-8-20)24(29)28(25(23)30)10-6-9-27-11-13-31-14-12-27/h3-5,7-8,15-17,26H,6,9-14H2,1-2H3
InChIKeyAVSSGIGDEHMKBR-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.22
Rot. Bonds7

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

3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110594911) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
PubChem CID110594911
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3ccccc3)C(=O)N(CCCN3CCOCC3)C2=O)c1
InChIInChI=1S/C25H29N3O3/c1-18-15-19(2)17-21(16-18)26-23-22(20-7-4-3-5-8-20)24(29)28(25(23)30)10-6-9-27-11-13-31-14-12-27/h3-5,7-8,15-17,26H,6,9-14H2,1-2H3
InChIKeyAVSSGIGDEHMKBR-UHFFFAOYSA-N
XLogP3.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione (CID 110594911) is 3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione is Cc1cc(C)cc(NC2=C(c3ccccc3)C(=O)N(CCCN3CCOCC3)C2=O)c1.
What is the InChIKey of 3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is AVSSGIGDEHMKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18-15-19(2)17-21(16-18)26-23-22(20-7-4-3-5-8-20)24(29)28(25(23)30)10-6-9-27-11-13-31-14-12-27/h3-5,7-8,15-17,26H,6,9-14H2,1-2H3.
What are the key properties of 3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione?
3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 419.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110594911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).