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

C28H28N4O3 — CID 110593504

IUPAC3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(N4CCN(C)CC4)cc3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N4O3/c1-30-16-18-31(19-17-30)22-12-10-21(11-13-22)29-26-25(20-8-14-24(35-2)15-9-20)27(33)32(28(26)34)23-6-4-3-5-7-23/h3-15,29H,16-19H2,1-2H3
InChIKeyLXMSURRNBQRLML-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.84
Rot. Bonds6

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

3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione (PubChem CID 110593504) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione
PubChem CID110593504
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(N4CCN(C)CC4)cc3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N4O3/c1-30-16-18-31(19-17-30)22-12-10-21(11-13-22)29-26-25(20-8-14-24(35-2)15-9-20)27(33)32(28(26)34)23-6-4-3-5-7-23/h3-15,29H,16-19H2,1-2H3
InChIKeyLXMSURRNBQRLML-UHFFFAOYSA-N
XLogP3.84
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560737
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110593080
3-(4-methoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593936
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594075
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110593744
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591552
1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595982
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
1-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110593444

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione (CID 110593504) is 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione is COc1ccc(C2=C(Nc3ccc(N4CCN(C)CC4)cc3)C(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione?
The InChIKey is LXMSURRNBQRLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-30-16-18-31(19-17-30)22-12-10-21(11-13-22)29-26-25(20-8-14-24(35-2)15-9-20)27(33)32(28(26)34)23-6-4-3-5-7-23/h3-15,29H,16-19H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione?
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione has a molecular weight of 468.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110593504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).