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

C29H30N4O2 — CID 110595037

IUPAC1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Nc3ccc(N4CCN(C)CC4)cc3)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C29H30N4O2/c1-20-17-21(2)19-25(18-20)33-28(34)26(22-7-5-4-6-8-22)27(29(33)35)30-23-9-11-24(12-10-23)32-15-13-31(3)14-16-32/h4-12,17-19,30H,13-16H2,1-3H3
InChIKeyBFHQNZZQJVLGHT-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.45
Rot. Bonds5

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

1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione (PubChem CID 110595037) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
PubChem CID110595037
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Nc3ccc(N4CCN(C)CC4)cc3)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C29H30N4O2/c1-20-17-21(2)19-25(18-20)33-28(34)26(22-7-5-4-6-8-22)27(29(33)35)30-23-9-11-24(12-10-23)32-15-13-31(3)14-16-32/h4-12,17-19,30H,13-16H2,1-3H3
InChIKeyBFHQNZZQJVLGHT-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-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595982
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione
CID 110593504
3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110600270
1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110598016
1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595893
1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595469
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594075
3-anilino-1-(3,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591370
1-(2-chlorophenyl)-3-phenyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110596216
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile
CID 110596038
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588130

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione (CID 110595037) is 1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione is Cc1cc(C)cc(N2C(=O)C(Nc3ccc(N4CCN(C)CC4)cc3)=C(c3ccccc3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione?
The InChIKey is BFHQNZZQJVLGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-20-17-21(2)19-25(18-20)33-28(34)26(22-7-5-4-6-8-22)27(29(33)35)30-23-9-11-24(12-10-23)32-15-13-31(3)14-16-32/h4-12,17-19,30H,13-16H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione?
1-(3,5-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-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110595037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).