3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

C27H32N2O2 — CID 110550688

IUPAC3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1C
InChIInChI=1S/C27H32N2O2/c1-17(2)21-8-10-23(11-9-21)29-26(30)24(22-7-6-19(4)20(5)16-22)25(27(29)31)28-14-12-18(3)13-15-28/h6-11,16-18H,12-15H2,1-5H3
InChIKeyBJFDBWPKQGRULJ-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.44
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (PubChem CID 110550688) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
PubChem CID110550688
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1C
InChIInChI=1S/C27H32N2O2/c1-17(2)21-8-10-23(11-9-21)29-26(30)24(22-7-6-19(4)20(5)16-22)25(27(29)31)28-14-12-18(3)13-15-28/h6-11,16-18H,12-15H2,1-5H3
InChIKeyBJFDBWPKQGRULJ-UHFFFAOYSA-N
XLogP5.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550566
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549675
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550807
1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548295
3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110580322
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110550423
3-(3,4-dimethylphenyl)-1-(2-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549845
3-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555250
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571738
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549706
3-(2,4-dichlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110568715
1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547875

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (CID 110550688) is 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The InChIKey is BJFDBWPKQGRULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-17(2)21-8-10-23(11-9-21)29-26(30)24(22-7-6-19(4)20(5)16-22)25(27(29)31)28-14-12-18(3)13-15-28/h6-11,16-18H,12-15H2,1-5H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione has a molecular weight of 416.57 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).