N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C21H20N2O4 — CID 2787122

IUPACN-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(=O)c1cccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H20N2O4/c1-12(2)18(19(25)22-15-8-6-7-14(11-15)13(3)24)23-20(26)16-9-4-5-10-17(16)21(23)27/h4-12,18H,1-3H3,(H,22,25)
InChIKeyZFRBKQVAXYRFDI-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.15
Rot. Bonds5

About N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 2787122) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
PubChem CID2787122
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC NameN-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(=O)c1cccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H20N2O4/c1-12(2)18(19(25)22-15-8-6-7-14(11-15)13(3)24)23-20(26)16-9-4-5-10-17(16)21(23)27/h4-12,18H,1-3H3,(H,22,25)
InChIKeyZFRBKQVAXYRFDI-UHFFFAOYSA-N
XLogP3.15
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.15
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-[3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]pyridine-4-carboxamide
CID 55610648
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55784633
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]butanamide
CID 55331928
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide
CID 134124262
N-(3-acetylphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
CID 4904308
(2S)-N-(3-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7104334
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-sulfamoylphenyl)butanamide
CID 1306467

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The IUPAC name of N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 2787122) is N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CC(=O)c1cccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The InChIKey is ZFRBKQVAXYRFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12(2)18(19(25)22-15-8-6-7-14(11-15)13(3)24)23-20(26)16-9-4-5-10-17(16)21(23)27/h4-12,18H,1-3H3,(H,22,25).
What are the key properties of N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 364.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 2787122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).