1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione

C23H23Cl2N3O2 — CID 110568058

IUPAC1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C23H23Cl2N3O2/c1-2-26-10-12-27(13-11-26)21-20(18-9-8-17(24)14-19(18)25)22(29)28(23(21)30)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyQNTMAJVZBPZIAF-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.91
Rot. Bonds5

About 1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione

1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110568058) has the molecular formula C23H23Cl2N3O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110568058
Molecular FormulaC23H23Cl2N3O2
Molecular Weight444.36 g/mol
Exact Mass443.12
IUPAC Name1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C23H23Cl2N3O2/c1-2-26-10-12-27(13-11-26)21-20(18-9-8-17(24)14-19(18)25)22(29)28(23(21)30)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyQNTMAJVZBPZIAF-UHFFFAOYSA-N
XLogP3.91
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.91
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

3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110568143
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110568790
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
3-(2,4-dichlorophenyl)-1-ethyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110568175
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110568370
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110568398
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569428
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110569459
3-(4-ethylpiperazin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558902
3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110565444
3-(2,4-dichlorophenyl)-1-methyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568220
1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110568071

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (CID 110568058) is 1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of 1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is QNTMAJVZBPZIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O2/c1-2-26-10-12-27(13-11-26)21-20(18-9-8-17(24)14-19(18)25)22(29)28(23(21)30)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 444.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110568058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).