N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide

C28H27N3O3 — CID 110589660

IUPACN-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-16-9-10-21(15-18(16)3)25-26(30-24-8-6-7-17(2)19(24)4)28(34)31(27(25)33)23-13-11-22(12-14-23)29-20(5)32/h6-15,30H,1-5H3,(H,29,32)
InChIKeyFLSIFRKSSIVYRA-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.28
Rot. Bonds5

About N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide

N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide (PubChem CID 110589660) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
PubChem CID110589660
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-16-9-10-21(15-18(16)3)25-26(30-24-8-6-7-17(2)19(24)4)28(34)31(27(25)33)23-13-11-22(12-14-23)29-20(5)32/h6-15,30H,1-5H3,(H,29,32)
InChIKeyFLSIFRKSSIVYRA-UHFFFAOYSA-N
XLogP5.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2,3-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596732
N-[4-[3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587161
N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
CID 110591952
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596727
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589264
N-[4-[4-(2,5-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596731
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110588547
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110589365
N-[4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587160
3-(3,4-dimethoxyphenyl)-4-(2,3-dimethylanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110597186
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110589564
1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600289

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide (CID 110589660) is N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
The InChIKey is FLSIFRKSSIVYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-16-9-10-21(15-18(16)3)25-26(30-24-8-6-7-17(2)19(24)4)28(34)31(27(25)33)23-13-11-22(12-14-23)29-20(5)32/h6-15,30H,1-5H3,(H,29,32).
What are the key properties of N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 110589660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).