3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione

C29H28N2O2 — CID 110561944

IUPAC3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C29H28N2O2/c1-21-10-8-9-15-25(21)31-28(32)26(24-13-6-3-7-14-24)27(29(31)33)30-18-16-23(17-19-30)20-22-11-4-2-5-12-22/h2-15,23H,16-20H2,1H3
InChIKeyPYTPRNYHCFLBAJ-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.23
Rot. Bonds5

About 3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione

3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110561944) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110561944
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C29H28N2O2/c1-21-10-8-9-15-25(21)31-28(32)26(24-13-6-3-7-14-24)27(29(31)33)30-18-16-23(17-19-30)20-22-11-4-2-5-12-22/h2-15,23H,16-20H2,1H3
InChIKeyPYTPRNYHCFLBAJ-UHFFFAOYSA-N
XLogP5.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.23
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

3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561813
3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560358
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
CID 110559596
3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560217
3-(4-benzylpiperidin-1-yl)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543753
3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110559557
1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110562182
3-(4-benzylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-phenylpyrrole-2,5-dione
CID 110559101
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,4-diphenylpyrrole-2,5-dione
CID 110561095
1-(2-methylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574602
1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110561821
3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554688

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione (CID 110561944) is 3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione is Cc1ccccc1N1C(=O)C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is PYTPRNYHCFLBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-21-10-8-9-15-25(21)31-28(32)26(24-13-6-3-7-14-24)27(29(31)33)30-18-16-23(17-19-30)20-22-11-4-2-5-12-22/h2-15,23H,16-20H2,1H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione?
3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 436.56 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).