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

C18H22N2O4 — CID 2850065

IUPACN-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(CN2C(=O)C3CCCCC3C2=O)C(C)=O)cc1
InChIInChI=1S/C18H22N2O4/c1-12(21)19(13-7-9-14(24-2)10-8-13)11-20-17(22)15-5-3-4-6-16(15)18(20)23/h7-10,15-16H,3-6,11H2,1-2H3
InChIKeyZHMANZOZQMHSFD-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.18
Rot. Bonds4

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

N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 2850065) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide
PubChem CID2850065
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC NameN-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(CN2C(=O)C3CCCCC3C2=O)C(C)=O)cc1
InChIInChI=1S/C18H22N2O4/c1-12(21)19(13-7-9-14(24-2)10-8-13)11-20-17(22)15-5-3-4-6-16(15)18(20)23/h7-10,15-16H,3-6,11H2,1-2H3
InChIKeyZHMANZOZQMHSFD-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide (CID 2850065) is N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(N(CN2C(=O)C3CCCCC3C2=O)C(C)=O)cc1.
What is the InChIKey of N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is ZHMANZOZQMHSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12(21)19(13-7-9-14(24-2)10-8-13)11-20-17(22)15-5-3-4-6-16(15)18(20)23/h7-10,15-16H,3-6,11H2,1-2H3.
What are the key properties of N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide?
N-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-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-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2850065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).