3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione

C27H32N2O4 — CID 110566126

IUPAC3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(c2ccccc2OC)=C(N2CCC(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C27H32N2O4/c1-32-18-8-15-29-26(30)24(22-11-6-7-12-23(22)33-2)25(27(29)31)28-16-13-21(14-17-28)19-20-9-4-3-5-10-20/h3-7,9-12,21H,8,13-19H2,1-2H3
InChIKeyZAKQAABSVRPALQ-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.77
Rot. Bonds9

About 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione

3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (PubChem CID 110566126) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
PubChem CID110566126
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(c2ccccc2OC)=C(N2CCC(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C27H32N2O4/c1-32-18-8-15-29-26(30)24(22-11-6-7-12-23(22)33-2)25(27(29)31)28-16-13-21(14-17-28)19-20-9-4-3-5-10-20/h3-7,9-12,21H,8,13-19H2,1-2H3
InChIKeyZAKQAABSVRPALQ-UHFFFAOYSA-N
XLogP3.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110565757
1-(3-ethoxypropyl)-3-(2-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110566432
3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560217
3-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110564136
3-(2-methoxyphenyl)-1-octyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566520
1-butyl-3-(2-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565797
3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110559557
3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110566161
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566436
3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110565755
1-butyl-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565793
1-[2-(4-methoxyphenoxy)ethyl]-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110565949

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (CID 110566126) is 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is COCCCN1C(=O)C(c2ccccc2OC)=C(N2CCC(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The InChIKey is ZAKQAABSVRPALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-32-18-8-15-29-26(30)24(22-11-6-7-12-23(22)33-2)25(27(29)31)28-16-13-21(14-17-28)19-20-9-4-3-5-10-20/h3-7,9-12,21H,8,13-19H2,1-2H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione has a molecular weight of 448.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).