1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C26H31N3O3 — CID 110551129

IUPAC1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H31N3O3/c1-19(2)18-32-22-11-9-21(10-12-22)23-24(28-15-13-27(3)14-16-28)26(31)29(25(23)30)17-20-7-5-4-6-8-20/h4-12,19H,13-18H2,1-3H3
InChIKeyYHJRGNYERNQOQV-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.25
Rot. Bonds7

About 1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551129) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551129
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H31N3O3/c1-19(2)18-32-22-11-9-21(10-12-22)23-24(28-15-13-27(3)14-16-28)26(31)29(25(23)30)17-20-7-5-4-6-8-20/h4-12,19H,13-18H2,1-3H3
InChIKeyYHJRGNYERNQOQV-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551466
1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551464
1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110546480
1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576416
3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551062
1-benzyl-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546476
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
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110545402
1-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110550998
3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551150
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110551488

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110551129) is 1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is YHJRGNYERNQOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-19(2)18-32-22-11-9-21(10-12-22)23-24(28-15-13-27(3)14-16-28)26(31)29(25(23)30)17-20-7-5-4-6-8-20/h4-12,19H,13-18H2,1-3H3.
What are the key properties of 1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 433.55 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).