3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

C28H42N2O3 — CID 110577178

IUPAC3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N2CC(C)CC(C)C2)C1=O
InChIInChI=1S/C28H42N2O3/c1-5-7-8-9-10-11-16-30-27(31)25(23-12-14-24(15-13-23)33-17-6-2)26(28(30)32)29-19-21(3)18-22(4)20-29/h12-15,21-22H,5-11,16-20H2,1-4H3
InChIKeySCCIVVMSXCBJNU-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.89
Rot. Bonds12

About 3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577178) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577178
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N2CC(C)CC(C)C2)C1=O
InChIInChI=1S/C28H42N2O3/c1-5-7-8-9-10-11-16-30-27(31)25(23-12-14-24(15-13-23)33-17-6-2)26(28(30)32)29-19-21(3)18-22(4)20-29/h12-15,21-22H,5-11,16-20H2,1-4H3
InChIKeySCCIVVMSXCBJNU-UHFFFAOYSA-N
XLogP5.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.89
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-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110547175
3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577182
1-(3-butoxypropyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577119
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563130
3-(3,5-dimethylpiperidin-1-yl)-1-propan-2-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577195
1-(3-methoxypropyl)-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576912
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575669
3-(3,5-dimethylpiperidin-1-yl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559373
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577120
4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577686

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577178) is 3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCCCCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N2CC(C)CC(C)C2)C1=O.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is SCCIVVMSXCBJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-5-7-8-9-10-11-16-30-27(31)25(23-12-14-24(15-13-23)33-17-6-2)26(28(30)32)29-19-21(3)18-22(4)20-29/h12-15,21-22H,5-11,16-20H2,1-4H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 454.66 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).