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

C28H27N3O3 — CID 110550353

IUPACN-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
SMILESCCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(NC(C)=O)cc2)C1=O)c1ccccc1
InChIInChI=1S/C28H27N3O3/c1-5-30(23-9-7-6-8-10-23)26-25(21-12-11-18(2)19(3)17-21)27(33)31(28(26)34)24-15-13-22(14-16-24)29-20(4)32/h6-17H,5H2,1-4H3,(H,29,32)
InChIKeyCTTAILLBGJRMLL-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.07
Rot. Bonds6

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

N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide (PubChem CID 110550353) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
PubChem CID110550353
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
SMILESCCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(NC(C)=O)cc2)C1=O)c1ccccc1
InChIInChI=1S/C28H27N3O3/c1-5-30(23-9-7-6-8-10-23)26-25(21-12-11-18(2)19(3)17-21)27(33)31(28(26)34)24-15-13-22(14-16-24)29-20(4)32/h6-17H,5H2,1-4H3,(H,29,32)
InChIKeyCTTAILLBGJRMLL-UHFFFAOYSA-N
XLogP5.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563350
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110550412
3-(3,4-dimethylphenyl)-1-ethyl-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110548909
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110550609
3-(N-ethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544657
N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563550
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-propylpyrrole-2,5-dione
CID 110548870
1-(3,5-dimethylphenyl)-3-(N-ethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573344
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596727
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110549357
N-[4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110545385
N-[4-[4-(N-ethylanilino)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562507

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide (CID 110550353) is N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide is CCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(NC(C)=O)cc2)C1=O)c1ccccc1.
What is the InChIKey of N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
The InChIKey is CTTAILLBGJRMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-5-30(23-9-7-6-8-10-23)26-25(21-12-11-18(2)19(3)17-21)27(33)31(28(26)34)24-15-13-22(14-16-24)29-20(4)32/h6-17H,5H2,1-4H3,(H,29,32).
What are the key properties of N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 110550353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).