N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide

C17H16N2O5 — CID 2945747

IUPACN-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C17H16N2O5/c1-9-4-2-3-5-10(9)23-8-13(20)18-19-16(21)14-11-6-7-12(24-11)15(14)17(19)22/h2-7,11-12,14-15H,8H2,1H3,(H,18,20)
InChIKeyYSBRSZUDCWLCHW-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.34
Rot. Bonds4

About N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide

N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide (PubChem CID 2945747) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide
PubChem CID2945747
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC NameN-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C17H16N2O5/c1-9-4-2-3-5-10(9)23-8-13(20)18-19-16(21)14-11-6-7-12(24-11)15(14)17(19)22/h2-7,11-12,14-15H,8H2,1H3,(H,18,20)
InChIKeyYSBRSZUDCWLCHW-UHFFFAOYSA-N
XLogP0.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenoxy)-N-(4-methylpiperazin-1-yl)acetamide
CID 891918
2-(2-methylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 5089372
N-[(2S)-3-methylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 94223613
N-(4-hydroxyphenyl)-2-(2-methylphenoxy)acetamide
CID 38113216
N-[(2R)-2-hydroxypropyl]-2-(2-methylphenoxy)acetamide
CID 83032241
2-(4-ethoxyphenoxy)-N'-[2-(2-methylphenoxy)acetyl]acetohydrazide
CID 7700204
N'-[2-(2-methylphenoxy)acetyl]cyclobutanecarbohydrazide
CID 8696588
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]-2-(2-methylphenoxy)acetamide
CID 51673879
2-(2-methylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 94012505
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767775
(2R)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
CID 9157049
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide (CID 2945747) is N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide?
The InChIKey is YSBRSZUDCWLCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-9-4-2-3-5-10(9)23-8-13(20)18-19-16(21)14-11-6-7-12(24-11)15(14)17(19)22/h2-7,11-12,14-15H,8H2,1H3,(H,18,20).
What are the key properties of N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide?
N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide has a molecular weight of 328.32 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 2945747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).