4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide

C20H24N2O4 — CID 3131073

IUPAC4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C20H24N2O4/c23-18(21-12-15-4-3-11-26-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(22)25/h7-10,15-17H,1-6,11-12H2,(H,21,23)
InChIKeyUDMZIZQOKPBLNY-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.28
Rot. Bonds4

About 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide

4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3131073) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID3131073
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C20H24N2O4/c23-18(21-12-15-4-3-11-26-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(22)25/h7-10,15-17H,1-6,11-12H2,(H,21,23)
InChIKeyUDMZIZQOKPBLNY-UHFFFAOYSA-N
XLogP2.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide (CID 3131073) is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is UDMZIZQOKPBLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c23-18(21-12-15-4-3-11-26-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(22)25/h7-10,15-17H,1-6,11-12H2,(H,21,23).
What are the key properties of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 356.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3131073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).