N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide

C17H20N2O3 — CID 2852030

IUPACN-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide
SMILESCC(=O)N(CN1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-12(20)18(13-7-3-2-4-8-13)11-19-16(21)14-9-5-6-10-15(14)17(19)22/h2-4,7-8,14-15H,5-6,9-11H2,1H3
InChIKeyXUACHQWYOHFULX-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.17
Rot. Bonds3

About N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide

N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide (PubChem CID 2852030) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide
PubChem CID2852030
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide
SMILESCC(=O)N(CN1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-12(20)18(13-7-3-2-4-8-13)11-19-16(21)14-9-5-6-10-15(14)17(19)22/h2-4,7-8,14-15H,5-6,9-11H2,1H3
InChIKeyXUACHQWYOHFULX-UHFFFAOYSA-N
XLogP2.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide?
The IUPAC name of N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide (CID 2852030) is N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide.
What is the SMILES notation for N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide?
The canonical SMILES for N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide is CC(=O)N(CN1C(=O)C2CCCCC2C1=O)c1ccccc1.
What is the InChIKey of N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide?
The InChIKey is XUACHQWYOHFULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12(20)18(13-7-3-2-4-8-13)11-19-16(21)14-9-5-6-10-15(14)17(19)22/h2-4,7-8,14-15H,5-6,9-11H2,1H3.
What are the key properties of N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide?
N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide has a molecular weight of 300.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-phenylacetamide is sourced from PubChem (CID 2852030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).