[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C21H24N2O7 — CID 9403703

IUPAC[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C21H24N2O7/c1-28-16-8-4-5-9-17(16)29-11-10-22-18(24)13-30-19(25)12-23-20(26)14-6-2-3-7-15(14)21(23)27/h2-5,8-9,14-15H,6-7,10-13H2,1H3,(H,22,24)/t14-,15-/m0/s1
InChIKeyXGLJEPWRLNVBBY-GJZGRUSLSA-N
MW416.43 g/mol
LogP0.68
Rot. Bonds9

About [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 9403703) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID9403703
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C21H24N2O7/c1-28-16-8-4-5-9-17(16)29-11-10-22-18(24)13-30-19(25)12-23-20(26)14-6-2-3-7-15(14)21(23)27/h2-5,8-9,14-15H,6-7,10-13H2,1H3,(H,22,24)/t14-,15-/m0/s1
InChIKeyXGLJEPWRLNVBBY-GJZGRUSLSA-N
XLogP0.68
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 42968304
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500083
cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230441
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928577
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide
CID 46440756
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
CID 8647671
2-(2-ethoxyphenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8961000
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8567917
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2535479
[2-oxo-2-(propylamino)ethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350855
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-methylbenzoate
CID 9018182
N-[2-(2-methoxyphenoxy)ethyl]cyclohex-3-ene-1-carboxamide
CID 43009468

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 9403703) is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is COc1ccccc1OCCNC(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is XGLJEPWRLNVBBY-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-28-16-8-4-5-9-17(16)29-11-10-22-18(24)13-30-19(25)12-23-20(26)14-6-2-3-7-15(14)21(23)27/h2-5,8-9,14-15H,6-7,10-13H2,1H3,(H,22,24)/t14-,15-/m0/s1.
What are the key properties of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 416.43 g/mol, XLogP of 0.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 9403703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).