3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide

C20H26N2O3 — CID 9100919

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
SMILESCc1ccccc1CCNC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H26N2O3/c1-14-6-2-3-7-15(14)10-12-21-18(23)11-13-22-19(24)16-8-4-5-9-17(16)20(22)25/h2-3,6-7,16-17H,4-5,8-13H2,1H3,(H,21,23)/t16-,17-/m1/s1
InChIKeyTYPOODPCEVKWOZ-IAGOWNOFSA-N
MW342.44 g/mol
LogP2.22
Rot. Bonds6

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide (PubChem CID 9100919) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
PubChem CID9100919
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
SMILESCc1ccccc1CCNC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H26N2O3/c1-14-6-2-3-7-15(14)10-12-21-18(23)11-13-22-19(24)16-8-4-5-9-17(16)20(22)25/h2-3,6-7,16-17H,4-5,8-13H2,1H3,(H,21,23)/t16-,17-/m1/s1
InChIKeyTYPOODPCEVKWOZ-IAGOWNOFSA-N
XLogP2.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide with MolForge

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Related Compounds

L 693593
CID 65001
(2S)-2-Amino-2-cyclohexyl-1-(1,3-dihydro-2H-isoindol-2-YL)ethanone
CID 17751406
A-2545
CID 185295
4-(1,3-dioxoisoindol-2-yl)-N-(2-methylcyclohexyl)butanamide
CID 4779528
N-cyclohexyl-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6497407
1-benzyl-N-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
CID 24819950
2-(4-Phenethylamino-butyl)-isoindole-1,3-dione
CID 14566697
2-[5-(Benzylamino)pentyl]isoindole-1,3-dione
CID 118733323
2-[6-(Benzylamino)hexyl]isoindole-1,3-dione
CID 118733324
2-[7-(Benzylamino)heptyl]isoindole-1,3-dione
CID 118733325
2-[6-[(4-Fluorophenyl)methylamino]hexyl]isoindole-1,3-dione
CID 118733334
Rac 109
CID 167664

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide (CID 9100919) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide is Cc1ccccc1CCNC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide?
The InChIKey is TYPOODPCEVKWOZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-6-2-3-7-15(14)10-12-21-18(23)11-13-22-19(24)16-8-4-5-9-17(16)20(22)25/h2-3,6-7,16-17H,4-5,8-13H2,1H3,(H,21,23)/t16-,17-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide has a molecular weight of 342.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 9100919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).