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

C19H24N2O3 — CID 2591705

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
SMILESCCc1cccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1
InChIInChI=1S/C19H24N2O3/c1-2-13-6-5-7-14(12-13)20-17(22)10-11-21-18(23)15-8-3-4-9-16(15)19(21)24/h5-7,12,15-16H,2-4,8-11H2,1H3,(H,20,22)/t15-,16+
InChIKeyCDVNDPHLYAFQEC-IYBDPMFKSA-N
MW328.41 g/mol
LogP2.75
Rot. Bonds5

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

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide (PubChem CID 2591705) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
PubChem CID2591705
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
SMILESCCc1cccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1
InChIInChI=1S/C19H24N2O3/c1-2-13-6-5-7-14(12-13)20-17(22)10-11-21-18(23)15-8-3-4-9-16(15)19(21)24/h5-7,12,15-16H,2-4,8-11H2,1H3,(H,20,22)/t15-,16+
InChIKeyCDVNDPHLYAFQEC-IYBDPMFKSA-N
XLogP2.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665765
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665766
3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide
CID 42907943
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56508213
methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate
CID 46548364
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55477994
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-ethylphenyl)acetamide
CID 7935145
4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide
CID 2710787
[2-(3-acetamidoanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635014

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide (CID 2591705) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide is CCc1cccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide?
The InChIKey is CDVNDPHLYAFQEC-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-2-13-6-5-7-14(12-13)20-17(22)10-11-21-18(23)15-8-3-4-9-16(15)19(21)24/h5-7,12,15-16H,2-4,8-11H2,1H3,(H,20,22)/t15-,16+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide has a molecular weight of 328.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide is sourced from PubChem (CID 2591705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).