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

C20H26N2O4 — CID 47012630

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCN(C)C(=O)CN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C20H26N2O4/c1-14-7-9-15(10-8-14)26-12-11-21(2)18(23)13-22-19(24)16-5-3-4-6-17(16)20(22)25/h7-10,16-17H,3-6,11-13H2,1-2H3
InChIKeyYRPBOGHNYKHQDN-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.01
Rot. Bonds6

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

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide (PubChem CID 47012630) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
PubChem CID47012630
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCN(C)C(=O)CN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C20H26N2O4/c1-14-7-9-15(10-8-14)26-12-11-21(2)18(23)13-22-19(24)16-5-3-4-6-17(16)20(22)25/h7-10,16-17H,3-6,11-13H2,1-2H3
InChIKeyYRPBOGHNYKHQDN-UHFFFAOYSA-N
XLogP2.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 55431045
N-methyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 43035395
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 60937297
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dimethylacetamide
CID 3112661
N-[2-(4-chlorophenoxy)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide
CID 17485630
2-[(1R)-cyclopent-2-en-1-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 51925470
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 92786204
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 134054810
(4R)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 95415189
2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 41438789
1-cycloheptyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-oxopiperidine-3-carboxamide
CID 45178689
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27447917

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide (CID 47012630) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide is Cc1ccc(OCCN(C)C(=O)CN2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide?
The InChIKey is YRPBOGHNYKHQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14-7-9-15(10-8-14)26-12-11-21(2)18(23)13-22-19(24)16-5-3-4-6-17(16)20(22)25/h7-10,16-17H,3-6,11-13H2,1-2H3.
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide has a molecular weight of 358.44 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 47012630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).