N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C18H18N2O5 — CID 3462314

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c21-16(19-8-11-5-6-14-15(7-11)25-10-24-14)9-20-17(22)12-3-1-2-4-13(12)18(20)23/h1-2,5-7,12-13H,3-4,8-10H2,(H,19,21)
InChIKeyLYARXGXYQIBTJI-UHFFFAOYSA-N
MW342.35 g/mol
LogP0.98
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 3462314) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID3462314
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c21-16(19-8-11-5-6-14-15(7-11)25-10-24-14)9-20-17(22)12-3-1-2-4-13(12)18(20)23/h1-2,5-7,12-13H,3-4,8-10H2,(H,19,21)
InChIKeyLYARXGXYQIBTJI-UHFFFAOYSA-N
XLogP0.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 3462314) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is O=C(CN1C(=O)C2CC=CCC2C1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is LYARXGXYQIBTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-16(19-8-11-5-6-14-15(7-11)25-10-24-14)9-20-17(22)12-3-1-2-4-13(12)18(20)23/h1-2,5-7,12-13H,3-4,8-10H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 342.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 3462314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).