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

C25H29N3O4 — CID 110550527

IUPAC3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1N1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C25H29N3O4/c1-17-8-9-19(16-18(17)2)22-23(27-12-10-26(11-13-27)14-15-29)25(31)28(24(22)30)20-6-4-5-7-21(20)32-3/h4-9,16,29H,10-15H2,1-3H3
InChIKeyBJDQGIAXGSKGPS-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.21
Rot. Bonds6

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

3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110550527) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110550527
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1N1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C25H29N3O4/c1-17-8-9-19(16-18(17)2)22-23(27-12-10-26(11-13-27)14-15-29)25(31)28(24(22)30)20-6-4-5-7-21(20)32-3/h4-9,16,29H,10-15H2,1-3H3
InChIKeyBJDQGIAXGSKGPS-UHFFFAOYSA-N
XLogP2.21
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.21
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-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-bis(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567460
3-(3,4-dimethylphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methylpyrrole-2,5-dione
CID 110548940
1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567587
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557467
1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544708
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573785
3-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110579408
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544835
1-(3,5-dimethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110558427
1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557087
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110550423
3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110571230

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110550527) is 3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1N1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCN(CCO)CC2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is BJDQGIAXGSKGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17-8-9-19(16-18(17)2)22-23(27-12-10-26(11-13-27)14-15-29)25(31)28(24(22)30)20-6-4-5-7-21(20)32-3/h4-9,16,29H,10-15H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 435.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).