N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C18H20N2O3 — CID 4826486

IUPACN-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H20N2O3/c1-11-6-5-7-12(2)16(11)19-15(21)10-20-17(22)13-8-3-4-9-14(13)18(20)23/h3-7,13-14H,8-10H2,1-2H3,(H,19,21)
InChIKeyNWWBRFKGESLTTG-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.19
Rot. Bonds3

About N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 4826486) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID4826486
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H20N2O3/c1-11-6-5-7-12(2)16(11)19-15(21)10-20-17(22)13-8-3-4-9-14(13)18(20)23/h3-7,13-14H,8-10H2,1-2H3,(H,19,21)
InChIKeyNWWBRFKGESLTTG-UHFFFAOYSA-N
XLogP2.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 4826486) is N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is Cc1cccc(C)c1NC(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is NWWBRFKGESLTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-6-5-7-12(2)16(11)19-15(21)10-20-17(22)13-8-3-4-9-14(13)18(20)23/h3-7,13-14H,8-10H2,1-2H3,(H,19,21).
What are the key properties of N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 312.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 4826486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).