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

C28H27N3O3 — CID 110596681

IUPACN-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCc1ccc(N2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(NC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-5-20-6-12-24(13-7-20)31-27(33)25(21-8-10-22(11-9-21)29-19(4)32)26(28(31)34)30-23-15-17(2)14-18(3)16-23/h6-16,30H,5H2,1-4H3,(H,29,32)
InChIKeyBXJXXQYPTPSIAK-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.22
Rot. Bonds6

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

N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110596681) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110596681
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCc1ccc(N2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(NC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-5-20-6-12-24(13-7-20)31-27(33)25(21-8-10-22(11-9-21)29-19(4)32)26(28(31)34)30-23-15-17(2)14-18(3)16-23/h6-16,30H,5H2,1-4H3,(H,29,32)
InChIKeyBXJXXQYPTPSIAK-UHFFFAOYSA-N
XLogP5.22
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.22
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-(4-ethylanilino)-1-(2-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596802
N-[4-[3-(4-fluoroanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587150
3-(4-ethylanilino)-1-(4-ethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595345
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596727
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110588217
N-[4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587160
N-[4-[4-(2,5-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596731
1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589471
N-[4-[1-(4-ethylphenyl)-4-morpholin-4-yl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563365
N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596647
3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110600270
1-(4-chlorophenyl)-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595536

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110596681) is N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCc1ccc(N2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(NC(C)=O)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is BXJXXQYPTPSIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-5-20-6-12-24(13-7-20)31-27(33)25(21-8-10-22(11-9-21)29-19(4)32)26(28(31)34)30-23-15-17(2)14-18(3)16-23/h6-16,30H,5H2,1-4H3,(H,29,32).
What are the key properties of N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).