3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione

C29H35N3O2 — CID 110578689

IUPAC3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(Cc4ccccc4)CC3)C(=O)N(C3CCCCC3)C2=O)c(C)c1
InChIInChI=1S/C29H35N3O2/c1-21-13-14-25(22(2)19-21)26-27(29(34)32(28(26)33)24-11-7-4-8-12-24)31-17-15-30(16-18-31)20-23-9-5-3-6-10-23/h3,5-6,9-10,13-14,19,24H,4,7-8,11-12,15-18,20H2,1-2H3
InChIKeyVOFPZLWXMSGNTQ-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.53
Rot. Bonds5

About 3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione

3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110578689) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110578689
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(Cc4ccccc4)CC3)C(=O)N(C3CCCCC3)C2=O)c(C)c1
InChIInChI=1S/C29H35N3O2/c1-21-13-14-25(22(2)19-21)26-27(29(34)32(28(26)33)24-11-7-4-8-12-24)31-17-15-30(16-18-31)20-23-9-5-3-6-10-23/h3,5-6,9-10,13-14,19,24H,4,7-8,11-12,15-18,20H2,1-2H3
InChIKeyVOFPZLWXMSGNTQ-UHFFFAOYSA-N
XLogP4.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.53
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

1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578687
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578694
3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578758
1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558575
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrrole-2,5-dione
CID 110579824
3-(2,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110578842
1-cycloheptyl-3-(3,4-dimethylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110549080
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110578064
3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110580126
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
CID 110559596
1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110578745

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (CID 110578689) is 3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(Cc4ccccc4)CC3)C(=O)N(C3CCCCC3)C2=O)c(C)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is VOFPZLWXMSGNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-21-13-14-25(22(2)19-21)26-27(29(34)32(28(26)33)24-11-7-4-8-12-24)31-17-15-30(16-18-31)20-23-9-5-3-6-10-23/h3,5-6,9-10,13-14,19,24H,4,7-8,11-12,15-18,20H2,1-2H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 457.62 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).