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

C28H34N2O3 — CID 110565757

IUPAC3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccccc2OC)=C(N2CCC(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C28H34N2O3/c1-3-4-10-17-30-27(31)25(23-13-8-9-14-24(23)33-2)26(28(30)32)29-18-15-22(16-19-29)20-21-11-6-5-7-12-21/h5-9,11-14,22H,3-4,10,15-20H2,1-2H3
InChIKeyCQRWMNTZYFXYCT-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.92
Rot. Bonds9

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

3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione (PubChem CID 110565757) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
PubChem CID110565757
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccccc2OC)=C(N2CCC(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C28H34N2O3/c1-3-4-10-17-30-27(31)25(23-13-8-9-14-24(23)33-2)26(28(30)32)29-18-15-22(16-19-29)20-21-11-6-5-7-12-21/h5-9,11-14,22H,3-4,10,15-20H2,1-2H3
InChIKeyCQRWMNTZYFXYCT-UHFFFAOYSA-N
XLogP4.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methoxypropyl)pyrrole-2,5-dione
CID 110566126
3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560217
3-(2-methoxyphenyl)-1-octyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566520
3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110565755
1-butyl-3-(2-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565797
1-(3-ethoxypropyl)-3-(2-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110566432
1-butyl-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565793
3-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110564136
3-[benzyl(methyl)amino]-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110565770
1-ethyl-3-(2-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565875
3-(3,4-dihydro-2H-quinolin-1-yl)-1-hexyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566334
3-(4-benzylpiperidin-1-yl)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543753

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione (CID 110565757) is 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccccc2OC)=C(N2CCC(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
The InChIKey is CQRWMNTZYFXYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-3-4-10-17-30-27(31)25(23-13-8-9-14-24(23)33-2)26(28(30)32)29-18-15-22(16-19-29)20-21-11-6-5-7-12-21/h5-9,11-14,22H,3-4,10,15-20H2,1-2H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione has a molecular weight of 446.59 g/mol, XLogP of 4.92, 9 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-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110565757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).