3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide

C21H28N2O3 — CID 98388283

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide
SMILESCCCCN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-2-3-14-22(16-9-5-4-6-10-16)19(24)13-15-23-20(25)17-11-7-8-12-18(17)21(23)26/h4-6,9-10,17-18H,2-3,7-8,11-15H2,1H3/t17-,18-/m1/s1
InChIKeyODFDUICFBAGFSZ-QZTJIDSGSA-N
MW356.47 g/mol
LogP3.38
Rot. Bonds7

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

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide (PubChem CID 98388283) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide
PubChem CID98388283
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide
SMILESCCCCN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-2-3-14-22(16-9-5-4-6-10-16)19(24)13-15-23-20(25)17-11-7-8-12-18(17)21(23)26/h4-6,9-10,17-18H,2-3,7-8,11-15H2,1H3/t17-,18-/m1/s1
InChIKeyODFDUICFBAGFSZ-QZTJIDSGSA-N
XLogP3.38
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 ≤ 53.38
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-(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-(3-phenylpropyl)propanamide
CID 55710540
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 35770652
[2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635347
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-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792320
N-butyl-N-phenyl-2-piperidin-2-ylacetamide
CID 64584615
N-butyl-2-(3-methyl-2-oxobenzimidazol-1-yl)-N-phenylacetamide
CID 18141597
4-amino-N-butyl-N-phenylpentanamide
CID 64585388
N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55906918
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 55431045
N-butyl-1-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 70296770

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-butyl-N-phenylpropanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide (CID 98388283) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide is CCCCN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccccc1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide?
The InChIKey is ODFDUICFBAGFSZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-2-3-14-22(16-9-5-4-6-10-16)19(24)13-15-23-20(25)17-11-7-8-12-18(17)21(23)26/h4-6,9-10,17-18H,2-3,7-8,11-15H2,1H3/t17-,18-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide has a molecular weight of 356.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 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-butyl-N-phenylpropanamide is sourced from PubChem (CID 98388283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).