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

C28H32N2O2 — CID 110559596

IUPAC3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C28H32N2O2/c31-27-25(23-12-6-2-7-13-23)26(28(32)30(27)24-14-8-3-9-15-24)29-18-16-22(17-19-29)20-21-10-4-1-5-11-21/h1-2,4-7,10-13,22,24H,3,8-9,14-20H2
InChIKeyHTEZAHGSVYMYSK-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.05
Rot. Bonds5

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

3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione (PubChem CID 110559596) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
PubChem CID110559596
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C28H32N2O2/c31-27-25(23-12-6-2-7-13-23)26(28(32)30(27)24-14-8-3-9-15-24)29-18-16-22(17-19-29)20-21-10-4-1-5-11-21/h1-2,4-7,10-13,22,24H,3,8-9,14-20H2
InChIKeyHTEZAHGSVYMYSK-UHFFFAOYSA-N
XLogP5.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.05
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-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556471
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559719
1-cyclohexyl-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559607
3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561944
3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561813
3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560217
1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558575
3-(4-benzylpiperidin-1-yl)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543753
3-(4-chlorophenyl)-1-cyclohexyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110569779
3-(4-benzylpiperidin-1-yl)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560358
3-(4-benzylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-phenylpyrrole-2,5-dione
CID 110559101

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione (CID 110559596) is 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione is O=C1C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)N1C1CCCCC1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione?
The InChIKey is HTEZAHGSVYMYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c31-27-25(23-12-6-2-7-13-23)26(28(32)30(27)24-14-8-3-9-15-24)29-18-16-22(17-19-29)20-21-10-4-1-5-11-21/h1-2,4-7,10-13,22,24H,3,8-9,14-20H2.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione?
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione has a molecular weight of 428.58 g/mol, XLogP of 5.05, 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-cyclohexyl-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).