1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

C22H30N2O4 — CID 110564063

IUPAC1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2ccc(OC)c(OC)c2)=C(N2CCC(C)CC2)C1=O
InChIInChI=1S/C22H30N2O4/c1-5-6-11-24-21(25)19(16-7-8-17(27-3)18(14-16)28-4)20(22(24)26)23-12-9-15(2)10-13-23/h7-8,14-15H,5-6,9-13H2,1-4H3
InChIKeyFIEITOQDRJXGOL-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.32
Rot. Bonds7

About 1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110564063) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110564063
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2ccc(OC)c(OC)c2)=C(N2CCC(C)CC2)C1=O
InChIInChI=1S/C22H30N2O4/c1-5-6-11-24-21(25)19(16-7-8-17(27-3)18(14-16)28-4)20(22(24)26)23-12-9-15(2)10-13-23/h7-8,14-15H,5-6,9-13H2,1-4H3
InChIKeyFIEITOQDRJXGOL-UHFFFAOYSA-N
XLogP3.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548769
3-(3,4-dimethoxyphenyl)-1-hexyl-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110564491
3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564343
3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549142
3-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110564136
1-(3-methoxypropyl)-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576912
3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110564377
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739
1-(2-methoxyethyl)-3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110572522
1-(3-ethoxypropyl)-3-(2-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110566432
3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110583685
3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110563846

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110564063) is 1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is CCCCN1C(=O)C(c2ccc(OC)c(OC)c2)=C(N2CCC(C)CC2)C1=O.
What is the InChIKey of 1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is FIEITOQDRJXGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-5-6-11-24-21(25)19(16-7-8-17(27-3)18(14-16)28-4)20(22(24)26)23-12-9-15(2)10-13-23/h7-8,14-15H,5-6,9-13H2,1-4H3.
What are the key properties of 1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 386.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110564063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).