2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione

C22H22N4O4 — CID 3090844

IUPAC2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCNCCNCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N4O4/c27-19-15-5-1-2-6-16(15)20(28)25(19)13-11-23-9-10-24-12-14-26-21(29)17-7-3-4-8-18(17)22(26)30/h1-8,23-24H,9-14H2
InChIKeyMBSKUABJWFKWHL-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.76
Rot. Bonds9

About 2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione

2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione (PubChem CID 3090844) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
PubChem CID3090844
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCNCCNCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N4O4/c27-19-15-5-1-2-6-16(15)20(28)25(19)13-11-23-9-10-24-12-14-26-21(29)17-7-3-4-8-18(17)22(26)30/h1-8,23-24H,9-14H2
InChIKeyMBSKUABJWFKWHL-UHFFFAOYSA-N
XLogP0.76
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyethylamino)ethyl]isoindole-1,3-dione
CID 39733476
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione
CID 21428619
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
2-[4-(aminomethylamino)butyl]isoindole-1,3-dione
CID 70994742
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116
2-[2-(2-phenylanilino)ethyl]isoindole-1,3-dione
CID 23827824
2-[2-(2-aminoanilino)ethyl]isoindole-1,3-dione
CID 54544953
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
N-[3-(1,3-dioxoisoindol-2-yl)propyl]nitrous amide
CID 101125437

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione (CID 3090844) is 2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCNCCNCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione?
The InChIKey is MBSKUABJWFKWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-19-15-5-1-2-6-16(15)20(28)25(19)13-11-23-9-10-24-12-14-26-21(29)17-7-3-4-8-18(17)22(26)30/h1-8,23-24H,9-14H2.
What are the key properties of 2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione?
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione has a molecular weight of 406.44 g/mol, XLogP of 0.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 3090844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).