3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide

C21H28N2O3 — CID 55710540

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide
SMILESCN(CCCc1ccccc1)C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H28N2O3/c1-22(14-7-10-16-8-3-2-4-9-16)19(24)13-15-23-20(25)17-11-5-6-12-18(17)21(23)26/h2-4,8-9,17-18H,5-7,10-15H2,1H3
InChIKeyXTXJUGLDEDURFV-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.64
Rot. Bonds7

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide (PubChem CID 55710540) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide
PubChem CID55710540
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide
SMILESCN(CCCc1ccccc1)C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H28N2O3/c1-22(14-7-10-16-8-3-2-4-9-16)19(24)13-15-23-20(25)17-11-5-6-12-18(17)21(23)26/h2-4,8-9,17-18H,5-7,10-15H2,1H3
InChIKeyXTXJUGLDEDURFV-UHFFFAOYSA-N
XLogP2.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide
CID 98388283
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-phenyl-N-propan-2-ylpropanamide
CID 87009439
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 55431045
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide
CID 26178020
[2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635347
N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 8501081
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 2634483
2-(cyclopropylamino)-N-methyl-N-(3-phenylpropyl)acetamide
CID 54924181
N-methyl-N-(3-phenylpropyl)-3-(propan-2-ylamino)propanamide
CID 54925398
N-(2-chloroethyl)-N-methyl-4-phenylbutanamide
CID 63391707

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide (CID 55710540) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide is CN(CCCc1ccccc1)C(=O)CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide?
The InChIKey is XTXJUGLDEDURFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-22(14-7-10-16-8-3-2-4-9-16)19(24)13-15-23-20(25)17-11-5-6-12-18(17)21(23)26/h2-4,8-9,17-18H,5-7,10-15H2,1H3.
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide has a molecular weight of 356.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 55710540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).