3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione

C26H31N3O4 — CID 110578882

IUPAC3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
SMILESCOc1ccccc1CN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C26H31N3O4/c1-18-8-9-21(19(2)16-18)23-24(28-12-10-27(11-13-28)14-15-30)26(32)29(25(23)31)17-20-6-4-5-7-22(20)33-3/h4-9,16,30H,10-15,17H2,1-3H3
InChIKeyXCOJDFYAGRRMRG-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.20
Rot. Bonds7

About 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione

3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione (PubChem CID 110578882) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
PubChem CID110578882
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
SMILESCOc1ccccc1CN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C26H31N3O4/c1-18-8-9-21(19(2)16-18)23-24(28-12-10-27(11-13-28)14-15-30)26(32)29(25(23)31)17-20-6-4-5-7-22(20)33-3/h4-9,16,30H,10-15,17H2,1-3H3
InChIKeyXCOJDFYAGRRMRG-UHFFFAOYSA-N
XLogP2.20
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578881
3-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578910
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578138
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
CID 110578418
1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567587
3-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110579408
3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110578908
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565474
3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110579351
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578694
1-(3-chloro-4-methylphenyl)-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110580209
3-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-4-morpholin-4-ylpyrrole-2,5-dione
CID 110578906

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione (CID 110578882) is 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione is COc1ccccc1CN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(CCO)CC2)C1=O.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
The InChIKey is XCOJDFYAGRRMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-8-9-21(19(2)16-18)23-24(28-12-10-27(11-13-28)14-15-30)26(32)29(25(23)31)17-20-6-4-5-7-22(20)33-3/h4-9,16,30H,10-15,17H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione has a molecular weight of 449.55 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110578882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).