1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione

C29H30N4O2 — CID 110595982

IUPAC1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Nc3ccc(N4CCN(C)CC4)cc3)=C(c3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C29H30N4O2/c1-20-9-14-25(21(2)19-20)33-28(34)26(22-7-5-4-6-8-22)27(29(33)35)30-23-10-12-24(13-11-23)32-17-15-31(3)16-18-32/h4-14,19,30H,15-18H2,1-3H3
InChIKeyQMCNONJULOXYDQ-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.45
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione

1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione (PubChem CID 110595982) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
PubChem CID110595982
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Nc3ccc(N4CCN(C)CC4)cc3)=C(c3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C29H30N4O2/c1-20-9-14-25(21(2)19-20)33-28(34)26(22-7-5-4-6-8-22)27(29(33)35)30-23-10-12-24(13-11-23)32-17-15-31(3)16-18-32/h4-14,19,30H,15-18H2,1-3H3
InChIKeyQMCNONJULOXYDQ-UHFFFAOYSA-N
XLogP4.45
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.45
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-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595037
1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595893
3-(3,4-dimethylanilino)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595997
1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110561821
1-(2,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587374
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione
CID 110593504
3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587443
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110593444
1-(2-chlorophenyl)-3-phenyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110596216
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545764
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110585754

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione (CID 110595982) is 1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione is Cc1ccc(N2C(=O)C(Nc3ccc(N4CCN(C)CC4)cc3)=C(c3ccccc3)C2=O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione?
The InChIKey is QMCNONJULOXYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-20-9-14-25(21(2)19-20)33-28(34)26(22-7-5-4-6-8-22)27(29(33)35)30-23-10-12-24(13-11-23)32-17-15-31(3)16-18-32/h4-14,19,30H,15-18H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione?
1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione has a molecular weight of 466.59 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110595982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).