N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide

C18H22N2O3 — CID 4677342

IUPACN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C18H22N2O3/c1-11(2)12-7-9-13(10-8-12)16(21)19-20-17(22)14-5-3-4-6-15(14)18(20)23/h7-11,14-15H,3-6H2,1-2H3,(H,19,21)
InChIKeyNVQVSCUMNRLGGC-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.63
Rot. Bonds3

About N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide

N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide (PubChem CID 4677342) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide
PubChem CID4677342
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC NameN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C18H22N2O3/c1-11(2)12-7-9-13(10-8-12)16(21)19-20-17(22)14-5-3-4-6-15(14)18(20)23/h7-11,14-15H,3-6H2,1-2H3,(H,19,21)
InChIKeyNVQVSCUMNRLGGC-UHFFFAOYSA-N
XLogP2.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
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)-4-propan-2-ylbenzamide?
The IUPAC name of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide (CID 4677342) is N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide.
What is the SMILES notation for N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide?
The canonical SMILES for N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NN2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide?
The InChIKey is NVQVSCUMNRLGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11(2)12-7-9-13(10-8-12)16(21)19-20-17(22)14-5-3-4-6-15(14)18(20)23/h7-11,14-15H,3-6H2,1-2H3,(H,19,21).
What are the key properties of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide?
N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-propan-2-ylbenzamide has a molecular weight of 314.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 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)-4-propan-2-ylbenzamide is sourced from PubChem (CID 4677342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).