3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

C27H32N2O3 — CID 110559557

IUPAC3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCC(C)OCCN1C(=O)C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C27H32N2O3/c1-20(2)32-18-17-29-26(30)24(23-11-7-4-8-12-23)25(27(29)31)28-15-13-22(14-16-28)19-21-9-5-3-6-10-21/h3-12,20,22H,13-19H2,1-2H3
InChIKeyHKNKYJNKNYZPHV-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.15
Rot. Bonds8

About 3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110559557) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110559557
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCC(C)OCCN1C(=O)C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C27H32N2O3/c1-20(2)32-18-17-29-26(30)24(23-11-7-4-8-12-23)25(27(29)31)28-15-13-22(14-16-28)19-21-9-5-3-6-10-21/h3-12,20,22H,13-19H2,1-2H3
InChIKeyHKNKYJNKNYZPHV-UHFFFAOYSA-N
XLogP4.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.15
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-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560217
3-(3,5-dimethylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110559556
3-phenyl-1-(2-propan-2-yloxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559568
3-(4-benzylpiperidin-1-yl)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543753
3-(4-benzylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-phenylpyrrole-2,5-dione
CID 110559101
3-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110564136
3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110566126
3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561944
3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110543564
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
CID 110559596
3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110572573
3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110565757

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110559557) is 3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is CC(C)OCCN1C(=O)C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is HKNKYJNKNYZPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-20(2)32-18-17-29-26(30)24(23-11-7-4-8-12-23)25(27(29)31)28-15-13-22(14-16-28)19-21-9-5-3-6-10-21/h3-12,20,22H,13-19H2,1-2H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 432.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110559557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).