3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione

C20H27N3O2 — CID 110578488

IUPAC3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C20H27N3O2/c1-5-8-23-19(24)17(16-7-6-14(2)13-15(16)3)18(20(23)25)22-11-9-21(4)10-12-22/h6-7,13H,5,8-12H2,1-4H3
InChIKeyATVKZOPYUGXKDZ-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.04
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione

3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione (PubChem CID 110578488) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
PubChem CID110578488
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C20H27N3O2/c1-5-8-23-19(24)17(16-7-6-14(2)13-15(16)3)18(20(23)25)22-11-9-21(4)10-12-22/h6-7,13H,5,8-12H2,1-4H3
InChIKeyATVKZOPYUGXKDZ-UHFFFAOYSA-N
XLogP2.04
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579098
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110579159
3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578980
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
CID 110578418
3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
1,3-bis(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580300
3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578881
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578193
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110578468
1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578445
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578002
3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578622

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione (CID 110578488) is 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione?
The InChIKey is ATVKZOPYUGXKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-5-8-23-19(24)17(16-7-6-14(2)13-15(16)3)18(20(23)25)22-11-9-21(4)10-12-22/h6-7,13H,5,8-12H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione has a molecular weight of 341.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110578488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).