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

C28H27N3O3 — CID 110579985

IUPACN-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(c3ccc(C)cc3C)=C(N(C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-18-10-15-24(19(2)16-18)25-26(30(4)17-21-8-6-5-7-9-21)28(34)31(27(25)33)23-13-11-22(12-14-23)29-20(3)32/h5-16H,17H2,1-4H3,(H,29,32)
InChIKeyVLHVBXLYABCQQJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.68
Rot. Bonds6

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

N-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide (PubChem CID 110579985) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
PubChem CID110579985
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(c3ccc(C)cc3C)=C(N(C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-18-10-15-24(19(2)16-18)25-26(30(4)17-21-8-6-5-7-9-21)28(34)31(27(25)33)23-13-11-22(12-14-23)29-20(3)32/h5-16H,17H2,1-4H3,(H,29,32)
InChIKeyVLHVBXLYABCQQJ-UHFFFAOYSA-N
XLogP4.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.68
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-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563550
3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110577978
3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110579784
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
3-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561826
3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561649
N-[4-[1-benzyl-4-[benzyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562529
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110550353
N-[4-[4-[benzyl(methyl)amino]-2,5-dioxo-1-propylpyrrol-3-yl]phenyl]acetamide
CID 110562626
3-[benzyl(methyl)amino]-1-(4-chlorophenyl)-4-phenylpyrrole-2,5-dione
CID 110561137

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide (CID 110579985) is N-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C(c3ccc(C)cc3C)=C(N(C)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of N-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
The InChIKey is VLHVBXLYABCQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-18-10-15-24(19(2)16-18)25-26(30(4)17-21-8-6-5-7-9-21)28(34)31(27(25)33)23-13-11-22(12-14-23)29-20(3)32/h5-16H,17H2,1-4H3,(H,29,32).
What are the key properties of N-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide?
N-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 110579985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).