3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide

C21H26N2O4 — CID 132655559

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
SMILESCc1ccccc1OCC(C)NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C21H26N2O4/c1-14-7-3-6-10-18(14)27-13-15(2)22-19(24)11-12-23-20(25)16-8-4-5-9-17(16)21(23)26/h3-7,10,15-17H,8-9,11-13H2,1-2H3,(H,22,24)/t15?,16-,17+
InChIKeyRFJOODUTGQPHGD-ALOPSCKCSA-N
MW370.45 g/mol
LogP2.22
Rot. Bonds7

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide (PubChem CID 132655559) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
PubChem CID132655559
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
SMILESCc1ccccc1OCC(C)NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C21H26N2O4/c1-14-7-3-6-10-18(14)27-13-15(2)22-19(24)11-12-23-20(25)16-8-4-5-9-17(16)21(23)26/h3-7,10,15-17H,8-9,11-13H2,1-2H3,(H,22,24)/t15?,16-,17+
InChIKeyRFJOODUTGQPHGD-ALOPSCKCSA-N
XLogP2.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 94623508
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide
CID 133249974
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 99941505
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
CID 132761001
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
CID 99943289
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)propanamide
CID 7733058
N-[1-(2-methylphenoxy)propan-2-yl]-2-phenylsulfanylacetamide
CID 132650617
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 8779212
N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2-(4-methylphenyl)acetamide
CID 94623535
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
3-(3,4-diethoxyphenyl)-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132658147

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide (CID 132655559) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide is Cc1ccccc1OCC(C)NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide?
The InChIKey is RFJOODUTGQPHGD-ALOPSCKCSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-7-3-6-10-18(14)27-13-15(2)22-19(24)11-12-23-20(25)16-8-4-5-9-17(16)21(23)26/h3-7,10,15-17H,8-9,11-13H2,1-2H3,(H,22,24)/t15?,16-,17+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide has a molecular weight of 370.45 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide is sourced from PubChem (CID 132655559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).