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

C23H25ClN4O2 — CID 110599265

IUPAC3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
SMILESCCN1C(=O)C(Nc2ccc(N3CCN(C)CC3)cc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H25ClN4O2/c1-3-28-22(29)20(16-4-6-17(24)7-5-16)21(23(28)30)25-18-8-10-19(11-9-18)27-14-12-26(2)13-15-27/h4-11,25H,3,12-15H2,1-2H3
InChIKeyILKGENNPJKHVHY-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.30
Rot. Bonds5

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

3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione (PubChem CID 110599265) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
PubChem CID110599265
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
SMILESCCN1C(=O)C(Nc2ccc(N3CCN(C)CC3)cc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H25ClN4O2/c1-3-28-22(29)20(16-4-6-17(24)7-5-16)21(23(28)30)25-18-8-10-19(11-9-18)27-14-12-26(2)13-15-27/h4-11,25H,3,12-15H2,1-2H3
InChIKeyILKGENNPJKHVHY-UHFFFAOYSA-N
XLogP3.30
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590047
3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599324
3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110599512
3-anilino-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110599287
3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587783
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110593080
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110599119
3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione
CID 110587753
3-[4-(4-ethylpiperazin-1-yl)anilino]-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593052
3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585117
3-[4-(4-ethylpiperazin-1-yl)anilino]-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110594608
N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
CID 110596586

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione (CID 110599265) is 3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione is CCN1C(=O)C(Nc2ccc(N3CCN(C)CC3)cc2)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
The InChIKey is ILKGENNPJKHVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-3-28-22(29)20(16-4-6-17(24)7-5-16)21(23(28)30)25-18-8-10-19(11-9-18)27-14-12-26(2)13-15-27/h4-11,25H,3,12-15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione has a molecular weight of 424.93 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110599265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).