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

C27H25N3O3 — CID 110563550

IUPACN-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H25N3O3/c1-18-9-15-23(16-10-18)30-26(32)24(21-11-13-22(14-12-21)28-19(2)31)25(27(30)33)29(3)17-20-7-5-4-6-8-20/h4-16H,17H2,1-3H3,(H,28,31)
InChIKeyPBUOXCLCALCSOQ-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.37
Rot. Bonds6

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

N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110563550) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110563550
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H25N3O3/c1-18-9-15-23(16-10-18)30-26(32)24(21-11-13-22(14-12-21)28-19(2)31)25(27(30)33)29(3)17-20-7-5-4-6-8-20/h4-16H,17H2,1-3H3,(H,28,31)
InChIKeyPBUOXCLCALCSOQ-UHFFFAOYSA-N
XLogP4.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.37
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-[3-[benzyl(methyl)amino]-4-(2,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110579985
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
N-[4-[1-benzyl-4-[benzyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562529
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
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257
3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543104
N-[4-[3-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110570965
N-[4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110545385
N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563474
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110563550) is N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is PBUOXCLCALCSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-9-15-23(16-10-18)30-26(32)24(21-11-13-22(14-12-21)28-19(2)31)25(27(30)33)29(3)17-20-7-5-4-6-8-20/h4-16H,17H2,1-3H3,(H,28,31).
What are the key properties of N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 439.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).