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

C25H29N3O3 — CID 110578881

IUPAC3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccccc1CN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C25H29N3O3/c1-17-9-10-20(18(2)15-17)22-23(27-13-11-26(3)12-14-27)25(30)28(24(22)29)16-19-7-5-6-8-21(19)31-4/h5-10,15H,11-14,16H2,1-4H3
InChIKeyURCOCDAOYUZPLS-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.84
Rot. Bonds5

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

3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110578881) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110578881
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccccc1CN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C25H29N3O3/c1-17-9-10-20(18(2)15-17)22-23(27-13-11-26(3)12-14-27)25(30)28(24(22)29)16-19-7-5-6-8-21(19)31-4/h5-10,15H,11-14,16H2,1-4H3
InChIKeyURCOCDAOYUZPLS-UHFFFAOYSA-N
XLogP2.84
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.84
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-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110578882
1-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553380
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110578488
3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110578908
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
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578193
3-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-4-morpholin-4-ylpyrrole-2,5-dione
CID 110578906
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579098
1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110577843
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110580064
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110579159

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110578881) is 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is COc1ccccc1CN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is URCOCDAOYUZPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-9-10-20(18(2)15-17)22-23(27-13-11-26(3)12-14-27)25(30)28(24(22)29)16-19-7-5-6-8-21(19)31-4/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 419.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110578881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).