1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione

C26H30ClN3O2 — CID 110578002

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)cc3C)C(=O)N(CCc3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C26H30ClN3O2/c1-4-28-13-15-29(16-14-28)24-23(22-10-5-18(2)17-19(22)3)25(31)30(26(24)32)12-11-20-6-8-21(27)9-7-20/h5-10,17H,4,11-16H2,1-3H3
InChIKeySIFGMJZBDDHQMP-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.92
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione

1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110578002) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110578002
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)cc3C)C(=O)N(CCc3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C26H30ClN3O2/c1-4-28-13-15-29(16-14-28)24-23(22-10-5-18(2)17-19(22)3)25(31)30(26(24)32)12-11-20-6-8-21(27)9-7-20/h5-10,17H,4,11-16H2,1-3H3
InChIKeySIFGMJZBDDHQMP-UHFFFAOYSA-N
XLogP3.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110577997
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-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110568143
3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110580126
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
CID 110578418
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110548362
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578104
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110578010
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578103
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110578064
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578687

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (CID 110578002) is 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(C)cc3C)C(=O)N(CCc3ccc(Cl)cc3)C2=O)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is SIFGMJZBDDHQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-4-28-13-15-29(16-14-28)24-23(22-10-5-18(2)17-19(22)3)25(31)30(26(24)32)12-11-20-6-8-21(27)9-7-20/h5-10,17H,4,11-16H2,1-3H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 452.00 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110578002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).