4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide

C20H24N2O3 — CID 8835222

IUPAC4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide
SMILESO=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCc1ccccc1
InChIInChI=1S/C20H24N2O3/c23-18(21-13-12-15-7-2-1-3-8-15)11-6-14-22-19(24)16-9-4-5-10-17(16)20(22)25/h1-5,7-8,16-17H,6,9-14H2,(H,21,23)/t16-,17+
InChIKeyUAMHXFVXTRGXPV-CALCHBBNSA-N
MW340.42 g/mol
LogP2.08
Rot. Bonds7

About 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide

4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide (PubChem CID 8835222) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide
PubChem CID8835222
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide
SMILESO=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCc1ccccc1
InChIInChI=1S/C20H24N2O3/c23-18(21-13-12-15-7-2-1-3-8-15)11-6-14-22-19(24)16-9-4-5-10-17(16)20(22)25/h1-5,7-8,16-17H,6,9-14H2,(H,21,23)/t16-,17+
InChIKeyUAMHXFVXTRGXPV-CALCHBBNSA-N
XLogP2.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.08
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-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide
CID 9449890
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide
CID 8835248
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide
CID 8817595
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-prop-2-enylbutanamide
CID 8817663
4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylmethoxyphenyl)butanamide
CID 8835272
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)butanamide
CID 8817479
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350574
2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide
CID 8817453
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 8835515
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8581275
(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635885

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide (CID 8835222) is 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide is O=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCc1ccccc1.
What is the InChIKey of 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide?
The InChIKey is UAMHXFVXTRGXPV-CALCHBBNSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-18(21-13-12-15-7-2-1-3-8-15)11-6-14-22-19(24)16-9-4-5-10-17(16)20(22)25/h1-5,7-8,16-17H,6,9-14H2,(H,21,23)/t16-,17+.
What are the key properties of 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide?
4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 340.42 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 8835222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).