N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide

C18H22N2O4 — CID 2247744

IUPACN-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(C)=O
InChIInChI=1S/C18H22N2O4/c1-12(21)19(15-9-5-6-10-16(15)24-2)11-20-17(22)13-7-3-4-8-14(13)18(20)23/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3/t13-,14+
InChIKeyXJDQHOKVDCOGAS-OKILXGFUSA-N
MW330.38 g/mol
LogP2.18
Rot. Bonds4

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

N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 2247744) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide
PubChem CID2247744
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC NameN-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(C)=O
InChIInChI=1S/C18H22N2O4/c1-12(21)19(15-9-5-6-10-16(15)24-2)11-20-17(22)13-7-3-4-8-14(13)18(20)23/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3/t13-,14+
InChIKeyXJDQHOKVDCOGAS-OKILXGFUSA-N
XLogP2.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
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 N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide (CID 2247744) is N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1N(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(C)=O.
What is the InChIKey of N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is XJDQHOKVDCOGAS-OKILXGFUSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12(21)19(15-9-5-6-10-16(15)24-2)11-20-17(22)13-7-3-4-8-14(13)18(20)23/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3/t13-,14+.
What are the key properties of N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide?
N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 330.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2247744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).