1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea

C20H25N7O6 — CID 169161518

IUPAC1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H25N7O6/c21-26-23-7-9-33-11-10-32-8-6-22-20(31)24-15-3-1-2-13-14(15)12-27(19(13)30)16-4-5-17(28)25-18(16)29/h1-3,16H,4-12H2,(H2,22,24,31)(H,25,28,29)
InChIKeyHHRTVMQRJYFWJN-UHFFFAOYSA-N
MW459.46 g/mol
LogP0.91
Rot. Bonds11

About 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea

1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea (PubChem CID 169161518) has the molecular formula C20H25N7O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea.

Molecular Properties

Compound Name1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea
PubChem CID169161518
Molecular FormulaC20H25N7O6
Molecular Weight459.46 g/mol
Exact Mass459.19
IUPAC Name1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H25N7O6/c21-26-23-7-9-33-11-10-32-8-6-22-20(31)24-15-3-1-2-13-14(15)12-27(19(13)30)16-4-5-17(28)25-18(16)29/h1-3,16H,4-12H2,(H2,22,24,31)(H,25,28,29)
InChIKeyHHRTVMQRJYFWJN-UHFFFAOYSA-N
XLogP0.91
TPSA174.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[7-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150748364
3-[2-(2-azidoethoxy)ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 155292305
tert-butyl N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate
CID 162489375
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-(2-nitrosoethoxy)ethylamino]propanamide
CID 156883078
tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate
CID 168833011
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 155292318
2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 153375812
2-[2-(2-aminoethoxy)ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 121395621
tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate
CID 162489607
tert-butyl 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172555990
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide
CID 156769887
3-[7-[2-(2-aminoethoxy)ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292258

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea?
The IUPAC name of 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea (CID 169161518) is 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea.
What is the SMILES notation for 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea?
The canonical SMILES for 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea is [N-]=[N+]=NCCOCCOCCNC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea?
The InChIKey is HHRTVMQRJYFWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O6/c21-26-23-7-9-33-11-10-32-8-6-22-20(31)24-15-3-1-2-13-14(15)12-27(19(13)30)16-4-5-17(28)25-18(16)29/h1-3,16H,4-12H2,(H2,22,24,31)(H,25,28,29).
What are the key properties of 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea?
1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea has a molecular weight of 459.46 g/mol, XLogP of 0.91, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea is sourced from PubChem (CID 169161518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).