1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione

C30H31N3O2 — CID 110600616

IUPAC1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc(N4CCC(C)CC4)cc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C30H31N3O2/c1-21-8-10-24(11-9-21)27-28(30(35)33(29(27)34)20-23-6-4-3-5-7-23)31-25-12-14-26(15-13-25)32-18-16-22(2)17-19-32/h3-15,22,31H,16-20H2,1-2H3
InChIKeyMNPILDVBWOCBBC-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.62
Rot. Bonds6

About 1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione

1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione (PubChem CID 110600616) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione
PubChem CID110600616
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc(N4CCC(C)CC4)cc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C30H31N3O2/c1-21-8-10-24(11-9-21)27-28(30(35)33(29(27)34)20-23-6-4-3-5-7-23)31-25-12-14-26(15-13-25)32-18-16-22(2)17-19-32/h3-15,22,31H,16-20H2,1-2H3
InChIKeyMNPILDVBWOCBBC-UHFFFAOYSA-N
XLogP5.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110600397
N-[4-[4-anilino-1-[(4-methylphenyl)methyl]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596276
3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593054
3-(4-ethylanilino)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110600475
3-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110597427
3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585117
1-benzyl-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110594470
4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile
CID 110596038
3-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824
3-(4-methoxyanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600407
3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110600465
1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594318

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione (CID 110600616) is 1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3ccc(N4CCC(C)CC4)cc3)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione?
The InChIKey is MNPILDVBWOCBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-21-8-10-24(11-9-21)27-28(30(35)33(29(27)34)20-23-6-4-3-5-7-23)31-25-12-14-26(15-13-25)32-18-16-22(2)17-19-32/h3-15,22,31H,16-20H2,1-2H3.
What are the key properties of 1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione?
1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione has a molecular weight of 465.60 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110600616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).