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

C25H28ClN3O3 — CID 110576393

IUPAC1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H28ClN3O3/c1-3-16-32-21-10-6-19(7-11-21)22-23(28-14-12-27(2)13-15-28)25(31)29(24(22)30)17-18-4-8-20(26)9-5-18/h4-11H,3,12-17H2,1-2H3
InChIKeyKZFMHFSIJYGBJR-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.66
Rot. Bonds7

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

1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576393) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576393
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H28ClN3O3/c1-3-16-32-21-10-6-19(7-11-21)22-23(28-14-12-27(2)13-15-28)25(31)29(24(22)30)17-18-4-8-20(26)9-5-18/h4-11H,3,12-17H2,1-2H3
InChIKeyKZFMHFSIJYGBJR-UHFFFAOYSA-N
XLogP3.66
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.66
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-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576416
1-[(4-chlorophenyl)methyl]-3-morpholin-4-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576392
3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110576552
3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576819
3-chloro-1-[(4-chlorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584580
1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576409
1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551466
3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110568997
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
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-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576393) is 1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is KZFMHFSIJYGBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-3-16-32-21-10-6-19(7-11-21)22-23(28-14-12-27(2)13-15-28)25(31)29(24(22)30)17-18-4-8-20(26)9-5-18/h4-11H,3,12-17H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 453.97 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).