3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione

C23H32N2O2 — CID 110548769

IUPAC3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCC(C)CC2)C1=O
InChIInChI=1S/C23H32N2O2/c1-5-6-7-12-25-22(26)20(19-9-8-17(3)18(4)15-19)21(23(25)27)24-13-10-16(2)11-14-24/h8-9,15-16H,5-7,10-14H2,1-4H3
InChIKeyBCYQTAYYHDGEFY-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.31
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione (PubChem CID 110548769) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
PubChem CID110548769
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCC(C)CC2)C1=O
InChIInChI=1S/C23H32N2O2/c1-5-6-7-12-25-22(26)20(19-9-8-17(3)18(4)15-19)21(23(25)27)24-13-10-16(2)11-14-24/h8-9,15-16H,5-7,10-14H2,1-4H3
InChIKeyBCYQTAYYHDGEFY-UHFFFAOYSA-N
XLogP4.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549142
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548777
1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564063
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione
CID 110549388
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548489
3-(4-methylpiperidin-1-yl)-1-pentyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552830
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione
CID 110548873
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549675
3-chloro-1-decyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582133
3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
CID 110582139

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione (CID 110548769) is 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCC(C)CC2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione?
The InChIKey is BCYQTAYYHDGEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-5-6-7-12-25-22(26)20(19-9-8-17(3)18(4)15-19)21(23(25)27)24-13-10-16(2)11-14-24/h8-9,15-16H,5-7,10-14H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione has a molecular weight of 368.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110548769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).