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

C27H32N2O3 — CID 110550423

IUPAC3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccccc3OC(C)C)C2=O)cc1C
InChIInChI=1S/C27H32N2O3/c1-17(2)32-23-9-7-6-8-22(23)29-26(30)24(21-11-10-19(4)20(5)16-21)25(27(29)31)28-14-12-18(3)13-15-28/h6-11,16-18H,12-15H2,1-5H3
InChIKeyNHVWOAKSXCQKHS-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.11
Rot. Bonds5

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

3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110550423) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110550423
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccccc3OC(C)C)C2=O)cc1C
InChIInChI=1S/C27H32N2O3/c1-17(2)32-23-9-7-6-8-22(23)29-26(30)24(21-11-10-19(4)20(5)16-21)25(27(29)31)28-14-12-18(3)13-15-28/h6-11,16-18H,12-15H2,1-5H3
InChIKeyNHVWOAKSXCQKHS-UHFFFAOYSA-N
XLogP5.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-1-(2-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549845
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110550688
1-(2-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575818
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549675
1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550566
3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110550437
3-(4-methylpiperidin-1-yl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575970
3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110550527
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550807
1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550929
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110580064
3-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110550469

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110550423) is 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccccc3OC(C)C)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is NHVWOAKSXCQKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-17(2)32-23-9-7-6-8-22(23)29-26(30)24(21-11-10-19(4)20(5)16-21)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-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 432.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).