N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C20H28N2O3 — CID 3157342

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCCC1C=CCC2C(=O)N(CC(=O)NCCC3=CCCCC3)C(=O)C12
InChIInChI=1S/C20H28N2O3/c1-2-15-9-6-10-16-18(15)20(25)22(19(16)24)13-17(23)21-12-11-14-7-4-3-5-8-14/h6-7,9,15-16,18H,2-5,8,10-13H2,1H3,(H,21,23)
InChIKeyQWKLYNADIXKFRP-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.58
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 3157342) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID3157342
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCCC1C=CCC2C(=O)N(CC(=O)NCCC3=CCCCC3)C(=O)C12
InChIInChI=1S/C20H28N2O3/c1-2-15-9-6-10-16-18(15)20(25)22(19(16)24)13-17(23)21-12-11-14-7-4-3-5-8-14/h6-7,9,15-16,18H,2-5,8,10-13H2,1H3,(H,21,23)
InChIKeyQWKLYNADIXKFRP-UHFFFAOYSA-N
XLogP2.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.58
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-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 3157342) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is CCC1C=CCC2C(=O)N(CC(=O)NCCC3=CCCCC3)C(=O)C12.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is QWKLYNADIXKFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-2-15-9-6-10-16-18(15)20(25)22(19(16)24)13-17(23)21-12-11-14-7-4-3-5-8-14/h6-7,9,15-16,18H,2-5,8,10-13H2,1H3,(H,21,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 344.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 3157342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).