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

C14H20N2O3 — CID 4880516

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H20N2O3/c1-9(2)7-15-12(17)8-16-13(18)10-5-3-4-6-11(10)14(16)19/h3-4,9-11H,5-8H2,1-2H3,(H,15,17)
InChIKeyFXEKOPUSSJKPHN-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.71
Rot. Bonds4

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

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide (PubChem CID 4880516) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide
PubChem CID4880516
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H20N2O3/c1-9(2)7-15-12(17)8-16-13(18)10-5-3-4-6-11(10)14(16)19/h3-4,9-11H,5-8H2,1-2H3,(H,15,17)
InChIKeyFXEKOPUSSJKPHN-UHFFFAOYSA-N
XLogP0.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Cyclohexene-1,2-dicarboximide, N-(2,6-dioxo-3-piperidyl)-
CID 135298
2-Butyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 95074
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)acetamide
CID 4795607
N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 2968496
N-cyclohexyl-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6463520
2-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N,N-diethylacetamide
CID 651654
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-(4-(1-piperidinyl)-2-butynyl)-, monohydrochloride
CID 41512
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-(2-(1-piperidinyl)ethyl)-, monohydrochloride
CID 43607
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 3610461
2-Ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 601567
N-Propyl-4-cyclohexene-1,2-dicarboximide
CID 16236
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3157342

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide (CID 4880516) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide?
The InChIKey is FXEKOPUSSJKPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)7-15-12(17)8-16-13(18)10-5-3-4-6-11(10)14(16)19/h3-4,9-11H,5-8H2,1-2H3,(H,15,17).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide has a molecular weight of 264.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 4880516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).