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

C26H38N2O4 — CID 110575607

IUPAC1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C26H38N2O4/c1-5-6-16-31-17-8-15-28-25(29)23(21-10-12-22(13-11-21)32-19(2)3)24(26(28)30)27-14-7-9-20(4)18-27/h10-13,19-20H,5-9,14-18H2,1-4H3
InChIKeyKOXFHSPHNZHCMN-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.49
Rot. Bonds11

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

1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575607) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575607
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C26H38N2O4/c1-5-6-16-31-17-8-15-28-25(29)23(21-10-12-22(13-11-21)32-19(2)3)24(26(28)30)27-14-7-9-20(4)18-27/h10-13,19-20H,5-9,14-18H2,1-4H3
InChIKeyKOXFHSPHNZHCMN-UHFFFAOYSA-N
XLogP4.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.49
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-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575669
3-(4-ethoxyphenyl)-1-(2-methoxyethyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546689
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541601
1-(4-ethylphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575897
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570148
1-(3-butoxypropyl)-3-phenyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110560078
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
1-(3-butoxypropyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577119
3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575164
1-(2-fluorophenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575819
3-(2,6-dimethylmorpholin-4-yl)-1-(2-methoxyethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575276

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575607) is 1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N2CCCC(C)C2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is KOXFHSPHNZHCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-5-6-16-31-17-8-15-28-25(29)23(21-10-12-22(13-11-21)32-19(2)3)24(26(28)30)27-14-7-9-20(4)18-27/h10-13,19-20H,5-9,14-18H2,1-4H3.
What are the key properties of 1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 442.60 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).