N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C22H23N3O4 — CID 55784633

IUPACN-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(=O)Nc1cc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)ccc1C
InChIInChI=1S/C22H23N3O4/c1-12(2)19(25-21(28)16-7-5-6-8-17(16)22(25)29)20(27)24-15-10-9-13(3)18(11-15)23-14(4)26/h5-12,19H,1-4H3,(H,23,26)(H,24,27)
InChIKeyCLQILOZZMBRFED-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.21
Rot. Bonds5

About N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 55784633) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
PubChem CID55784633
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(=O)Nc1cc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)ccc1C
InChIInChI=1S/C22H23N3O4/c1-12(2)19(25-21(28)16-7-5-6-8-17(16)22(25)29)20(27)24-15-10-9-13(3)18(11-15)23-14(4)26/h5-12,19H,1-4H3,(H,23,26)(H,24,27)
InChIKeyCLQILOZZMBRFED-UHFFFAOYSA-N
XLogP3.21
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.21
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-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 2787122
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 978736
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide
CID 134124262
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
N-(4-acetamido-3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 46696526
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-sulfamoylphenyl)butanamide
CID 1306467
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 1182064
propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate
CID 2789060
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9138146

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The IUPAC name of N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 55784633) is N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The canonical SMILES for N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CC(=O)Nc1cc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)ccc1C.
What is the InChIKey of N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The InChIKey is CLQILOZZMBRFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-12(2)19(25-21(28)16-7-5-6-8-17(16)22(25)29)20(27)24-15-10-9-13(3)18(11-15)23-14(4)26/h5-12,19H,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 393.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 55784633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).