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

C21H26N2O2 — CID 110549388

IUPAC3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCC(C)CC2)C1=O
InChIInChI=1S/C21H26N2O2/c1-5-10-23-20(24)18(17-7-6-15(3)16(4)13-17)19(21(23)25)22-11-8-14(2)9-12-22/h5-7,13-14H,1,8-12H2,2-4H3
InChIKeyJITHGWJGYIDTCE-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.30
Rot. Bonds4

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

3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110549388) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110549388
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCC(C)CC2)C1=O
InChIInChI=1S/C21H26N2O2/c1-5-10-23-20(24)18(17-7-6-15(3)16(4)13-17)19(21(23)25)22-11-8-14(2)9-12-22/h5-7,13-14H,1,8-12H2,2-4H3
InChIKeyJITHGWJGYIDTCE-UHFFFAOYSA-N
XLogP3.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549142
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548489
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549675
1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550566
3-(3,4-dimethylphenyl)-1-(2-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549845
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550807
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110550688
1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548295
3-(3,4-dimethoxyphenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564507
3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione
CID 110547043
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110549425

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione (CID 110549388) is 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=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-prop-2-enylpyrrole-2,5-dione?
The InChIKey is JITHGWJGYIDTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-5-10-23-20(24)18(17-7-6-15(3)16(4)13-17)19(21(23)25)22-11-8-14(2)9-12-22/h5-7,13-14H,1,8-12H2,2-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 338.45 g/mol, XLogP of 3.30, 4 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-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110549388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).