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

C26H31N3O3 — CID 110576416

IUPAC1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H31N3O3/c1-4-17-32-22-11-9-21(10-12-22)23-24(28-15-13-27(3)14-16-28)26(31)29(25(23)30)18-20-7-5-19(2)6-8-20/h5-12H,4,13-18H2,1-3H3
InChIKeyMYYZDWHOUFKQHW-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.31
Rot. Bonds7

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

1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576416) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576416
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H31N3O3/c1-4-17-32-22-11-9-21(10-12-22)23-24(28-15-13-27(3)14-16-28)26(31)29(25(23)30)18-20-7-5-19(2)6-8-20/h5-12H,4,13-18H2,1-3H3
InChIKeyMYYZDWHOUFKQHW-UHFFFAOYSA-N
XLogP3.31
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.31
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

1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576393
3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110576552
1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576409
3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576819
1-[(4-chlorophenyl)methyl]-3-morpholin-4-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576392
1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577658
1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551466
1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551129
3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576438
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110546284
1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576381

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576416) is 1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is MYYZDWHOUFKQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-4-17-32-22-11-9-21(10-12-22)23-24(28-15-13-27(3)14-16-28)26(31)29(25(23)30)18-20-7-5-19(2)6-8-20/h5-12H,4,13-18H2,1-3H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 433.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).