4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

C14H14N4O4 — CID 172610414

IUPAC4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
SMILESNCCc1cccc2c1C(=O)N(N1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H14N4O4/c15-6-4-8-2-1-3-9-11(8)13(21)18(12(9)20)17-7-5-10(19)16-14(17)22/h1-3H,4-7,15H2,(H,16,19,22)
InChIKeyCGNWIWSFJPCPTO-UHFFFAOYSA-N
MW302.29 g/mol
LogP-0.36
Rot. Bonds3

About 4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (PubChem CID 172610414) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
PubChem CID172610414
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
SMILESNCCc1cccc2c1C(=O)N(N1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H14N4O4/c15-6-4-8-2-1-3-9-11(8)13(21)18(12(9)20)17-7-5-10(19)16-14(17)22/h1-3H,4-7,15H2,(H,16,19,22)
InChIKeyCGNWIWSFJPCPTO-UHFFFAOYSA-N
XLogP-0.36
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione with MolForge

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Related Compounds

1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610606
4-(11-aminoundecyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 160780057
4-amino-2-(2,4-dioxo-1,3-diazinan-1-yl)-6-propan-2-ylisoindole-1,3-dione
CID 166490093
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione
CID 172610462
4-[[4-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737085
4-[3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 155292239
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
2-(2,6-dioxopiperidin-3-yl)-4-undecylisoindole-1,3-dione
CID 158773174
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884
4-[[3-(2-aminoethyl)-3-hydroxyazetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720275

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The IUPAC name of 4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (CID 172610414) is 4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is NCCc1cccc2c1C(=O)N(N1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The InChIKey is CGNWIWSFJPCPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c15-6-4-8-2-1-3-9-11(8)13(21)18(12(9)20)17-7-5-10(19)16-14(17)22/h1-3H,4-7,15H2,(H,16,19,22).
What are the key properties of 4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione has a molecular weight of 302.29 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 172610414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).