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

C30H30N2O2 — CID 110561813

IUPAC3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCC(Cc4ccccc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C30H30N2O2/c1-21-13-14-26(22(2)19-21)32-29(33)27(25-11-7-4-8-12-25)28(30(32)34)31-17-15-24(16-18-31)20-23-9-5-3-6-10-23/h3-14,19,24H,15-18,20H2,1-2H3
InChIKeyDNSZKEPVOVLIAL-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.54
Rot. Bonds5

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

3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110561813) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110561813
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCC(Cc4ccccc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C30H30N2O2/c1-21-13-14-26(22(2)19-21)32-29(33)27(25-11-7-4-8-12-25)28(30(32)34)31-17-15-24(16-18-31)20-23-9-5-3-6-10-23/h3-14,19,24H,15-18,20H2,1-2H3
InChIKeyDNSZKEPVOVLIAL-UHFFFAOYSA-N
XLogP5.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.54
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-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561944
1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110561821
3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560358
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545764
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
CID 110559596
3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554688
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545763
3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560217
3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110571230
3-(4-benzylpiperidin-1-yl)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543753
3-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561826
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110560936

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione (CID 110561813) is 3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione is Cc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCC(Cc4ccccc4)CC3)C2=O)c(C)c1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is DNSZKEPVOVLIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-21-13-14-26(22(2)19-21)32-29(33)27(25-11-7-4-8-12-25)28(30(32)34)31-17-15-24(16-18-31)20-23-9-5-3-6-10-23/h3-14,19,24H,15-18,20H2,1-2H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione?
3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 450.58 g/mol, XLogP of 5.54, 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-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).