N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide

C17H18N2O4 — CID 5066019

IUPACN-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C17H18N2O4/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/h3-6,9-12H,2,7-8H2,1H3,(H,18,20)
InChIKeyRZIKJIQGEPUNMZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.68
Rot. Bonds4

About N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide

N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide (PubChem CID 5066019) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide.

Molecular Properties

Compound NameN-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide
PubChem CID5066019
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C17H18N2O4/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/h3-6,9-12H,2,7-8H2,1H3,(H,18,20)
InChIKeyRZIKJIQGEPUNMZ-UHFFFAOYSA-N
XLogP1.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-ethoxybenzamide
CID 4564609
2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 6566475
2-ethoxy-N-[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 99723267
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 7699408
ethane;2-ethoxy-N-methylbenzamide
CID 142472808
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
CID 99943289
N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide
CID 17250414
2-ethoxy-N-[[(2R)-oxiran-2-yl]methyl]benzamide
CID 97180721
2-ethoxy-N-(2-hydroxyethyl)benzamide
CID 4088522
N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide
CID 2253575
2-ethoxy-N-(6-hydroxyhexyl)benzamide
CID 103919109

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide?
The IUPAC name of N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide (CID 5066019) is N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide.
What is the SMILES notation for N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide?
The canonical SMILES for N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide is CCOc1ccccc1C(=O)NN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide?
The InChIKey is RZIKJIQGEPUNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/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/h3-6,9-12H,2,7-8H2,1H3,(H,18,20).
What are the key properties of N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide?
N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide has a molecular weight of 314.34 g/mol, XLogP of 1.68, 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,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide is sourced from PubChem (CID 5066019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).