2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid

C21H28N4O7 — CID 138695755

IUPAC2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid
SMILESNCCOCCOCCN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C21H28N4O7/c22-5-7-31-9-10-32-8-6-24(21(29)30)12-14-1-2-16-15(11-14)13-25(20(16)28)17-3-4-18(26)23-19(17)27/h1-2,11,17H,3-10,12-13,22H2,(H,29,30)(H,23,26,27)
InChIKeyKWOPLGHXFCFVAS-UHFFFAOYSA-N
MW448.48 g/mol
LogP-0.08
Rot. Bonds11

About 2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid

2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid (PubChem CID 138695755) has the molecular formula C21H28N4O7 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid
PubChem CID138695755
Molecular FormulaC21H28N4O7
Molecular Weight448.48 g/mol
Exact Mass448.20
IUPAC Name2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid
SMILESNCCOCCOCCN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C21H28N4O7/c22-5-7-31-9-10-32-8-6-24(21(29)30)12-14-1-2-16-15(11-14)13-25(20(16)28)17-3-4-18(26)23-19(17)27/h1-2,11,17H,3-10,12-13,22H2,(H,29,30)(H,23,26,27)
InChIKeyKWOPLGHXFCFVAS-UHFFFAOYSA-N
XLogP-0.08
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid with MolForge

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Related Compounds

3-[6-[[5-aminopentyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726969
3-[6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165369374
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate
CID 159443889
3-[6-[[3-aminopropyl(propyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723094
3-[6-[[2-(3-aminopropoxy)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736385
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
tert-butyl N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138694063
1-[2-(2-aminoethoxy)ethoxy]ethyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamate
CID 170431760
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171514857
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid?
The IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid (CID 138695755) is 2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid.
What is the SMILES notation for 2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid?
The canonical SMILES for 2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid is NCCOCCOCCN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(=O)O.
What is the InChIKey of 2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid?
The InChIKey is KWOPLGHXFCFVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O7/c22-5-7-31-9-10-32-8-6-24(21(29)30)12-14-1-2-16-15(11-14)13-25(20(16)28)17-3-4-18(26)23-19(17)27/h1-2,11,17H,3-10,12-13,22H2,(H,29,30)(H,23,26,27).
What are the key properties of 2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid?
2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid has a molecular weight of 448.48 g/mol, XLogP of -0.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethoxy)ethoxy]ethyl-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]carbamic acid is sourced from PubChem (CID 138695755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).