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

C20H28N2O3 — CID 11892472

IUPAC2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC[C@@H]1C=CC[C@H]2C(=O)N(CC(=O)NCCC3=CCCCC3)C(=O)[C@H]12
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)/t15-,16-,18-/m1/s1
InChIKeyQWKLYNADIXKFRP-JFIYKMOQSA-N
MW344.46 g/mol
LogP2.58
Rot. Bonds6

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

2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 11892472) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID11892472
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC[C@@H]1C=CC[C@H]2C(=O)N(CC(=O)NCCC3=CCCCC3)C(=O)[C@H]12
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)/t15-,16-,18-/m1/s1
InChIKeyQWKLYNADIXKFRP-JFIYKMOQSA-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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Related Compounds

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2682905
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106673045
4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 124761876
4-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 31581541
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4S)-4-(methoxymethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 95166273
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dioxo-3-phenylimidazolidin-1-yl)acetamide
CID 60519643
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74824561
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 848361
N'-[2-(cyclohexen-1-yl)ethyl]-N-heptylbutanediamide
CID 3289082
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 51970015
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 17439994

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 11892472) is 2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is CC[C@@H]1C=CC[C@H]2C(=O)N(CC(=O)NCCC3=CCCCC3)C(=O)[C@H]12.
What is the InChIKey of 2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is QWKLYNADIXKFRP-JFIYKMOQSA-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)/t15-,16-,18-/m1/s1.
What are the key properties of 2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]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 2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 11892472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).