3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C27H40N2O3 — CID 110575669

IUPAC3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C27H40N2O3/c1-5-6-7-8-9-10-18-29-26(30)24(22-13-15-23(16-14-22)32-20(2)3)25(27(29)31)28-17-11-12-21(4)19-28/h13-16,20-21H,5-12,17-19H2,1-4H3
InChIKeyORMJRIHJRRSDPK-UHFFFAOYSA-N
MW440.63 g/mol
LogP5.65
Rot. Bonds11

About 3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575669) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575669
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C27H40N2O3/c1-5-6-7-8-9-10-18-29-26(30)24(22-13-15-23(16-14-22)32-20(2)3)25(27(29)31)28-17-11-12-21(4)19-28/h13-16,20-21H,5-12,17-19H2,1-4H3
InChIKeyORMJRIHJRRSDPK-UHFFFAOYSA-N
XLogP5.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.65
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

1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575607
N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563129
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
CID 110541900
3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110547175
1-(4-ethylphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575897
3-(4-ethoxyphenyl)-1-(2-methoxyethyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546689
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577178
3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575164
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541601
3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110565755
1-(2-fluorophenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575819

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575669) is 3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CCCCCCCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N2CCCC(C)C2)C1=O.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is ORMJRIHJRRSDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-5-6-7-8-9-10-18-29-26(30)24(22-13-15-23(16-14-22)32-20(2)3)25(27(29)31)28-17-11-12-21(4)19-28/h13-16,20-21H,5-12,17-19H2,1-4H3.
What are the key properties of 3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 440.63 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).