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

C25H29ClN4O2 — CID 110569107

IUPAC3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(c3ccc(Cl)cc3)=C(N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C25H29ClN4O2/c1-4-28(5-2)20-10-12-21(13-11-20)30-24(31)22(18-6-8-19(26)9-7-18)23(25(30)32)29-16-14-27(3)15-17-29/h6-13H,4-5,14-17H2,1-3H3
InChIKeyIYJZTWQTQYYNEY-UHFFFAOYSA-N
MW452.99 g/mol
LogP3.72
Rot. Bonds6

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

3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110569107) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110569107
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(c3ccc(Cl)cc3)=C(N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C25H29ClN4O2/c1-4-28(5-2)20-10-12-21(13-11-20)30-24(31)22(18-6-8-19(26)9-7-18)23(25(30)32)29-16-14-27(3)15-17-29/h6-13H,4-5,14-17H2,1-3H3
InChIKeyIYJZTWQTQYYNEY-UHFFFAOYSA-N
XLogP3.72
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569121
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570639
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
1-[4-(diethylamino)phenyl]-3-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110571763
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570782
1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110555730
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110570804
3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571088
3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110568997
1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548295
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570891
1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574028

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110569107) is 3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CCN(CC)c1ccc(N2C(=O)C(c3ccc(Cl)cc3)=C(N3CCN(C)CC3)C2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is IYJZTWQTQYYNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-4-28(5-2)20-10-12-21(13-11-20)30-24(31)22(18-6-8-19(26)9-7-18)23(25(30)32)29-16-14-27(3)15-17-29/h6-13H,4-5,14-17H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 452.99 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110569107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).