2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide

C22H22N2O4 — CID 2708354

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H22N2O4/c25-20(14-24-21(26)18-8-4-5-9-19(18)22(24)27)23-15-10-12-17(13-11-15)28-16-6-2-1-3-7-16/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,23,25)/t18-,19+
InChIKeyFYZSRPFXKQYZDL-KDURUIRLSA-N
MW378.43 g/mol
LogP3.59
Rot. Bonds5

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 2708354) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide
PubChem CID2708354
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H22N2O4/c25-20(14-24-21(26)18-8-4-5-9-19(18)22(24)27)23-15-10-12-17(13-11-15)28-16-6-2-1-3-7-16/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,23,25)/t18-,19+
InChIKeyFYZSRPFXKQYZDL-KDURUIRLSA-N
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.59
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

2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 98402292
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 2677187
2-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.2.0]heptan-3-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 166251748
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 2666301
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 98089693
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 39577030
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 51656467
N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide
CID 114512324
(2-anilino-2-oxoethyl) 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2124041
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009215
2-(2,5-dioxo-4-propylimidazolidin-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 17465722
2-cyclohexyl-N-(4-phenoxyphenyl)acetamide
CID 806029

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide (CID 2708354) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide is O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is FYZSRPFXKQYZDL-KDURUIRLSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-20(14-24-21(26)18-8-4-5-9-19(18)22(24)27)23-15-10-12-17(13-11-15)28-16-6-2-1-3-7-16/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,23,25)/t18-,19+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 2708354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).