N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide

C17H20N2O4 — CID 5072859

IUPACN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C17H20N2O4/c1-2-23-14-10-6-5-9-13(14)15(20)18-19-16(21)11-7-3-4-8-12(11)17(19)22/h5-6,9-12H,2-4,7-8H2,1H3,(H,18,20)
InChIKeyVRLISDJAFUYKAP-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.91
Rot. Bonds4

About N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide

N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide (PubChem CID 5072859) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide.

Molecular Properties

Compound NameN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide
PubChem CID5072859
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC NameN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C17H20N2O4/c1-2-23-14-10-6-5-9-13(14)15(20)18-19-16(21)11-7-3-4-8-12(11)17(19)22/h5-6,9-12H,2-4,7-8H2,1H3,(H,18,20)
InChIKeyVRLISDJAFUYKAP-UHFFFAOYSA-N
XLogP1.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide?
The IUPAC name of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide (CID 5072859) is N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide.
What is the SMILES notation for N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide?
The canonical SMILES for N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide is CCOc1ccccc1C(=O)NN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide?
The InChIKey is VRLISDJAFUYKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-23-14-10-6-5-9-13(14)15(20)18-19-16(21)11-7-3-4-8-12(11)17(19)22/h5-6,9-12H,2-4,7-8H2,1H3,(H,18,20).
What are the key properties of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide?
N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide has a molecular weight of 316.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-ethoxybenzamide is sourced from PubChem (CID 5072859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).