3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione

C12H20N2O4 — CID 168904504

IUPAC3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCC(C)CNCCOCCNc1c(O)c(=O)c1=O
InChIInChI=1S/C12H20N2O4/c1-8(2)7-13-3-5-18-6-4-14-9-10(15)12(17)11(9)16/h8,13-15H,3-7H2,1-2H3
InChIKeyMOXBKEFOWSVXNW-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.34
Rot. Bonds9

About 3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione

3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 168904504) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID168904504
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCC(C)CNCCOCCNc1c(O)c(=O)c1=O
InChIInChI=1S/C12H20N2O4/c1-8(2)7-13-3-5-18-6-4-14-9-10(15)12(17)11(9)16/h8,13-15H,3-7H2,1-2H3
InChIKeyMOXBKEFOWSVXNW-UHFFFAOYSA-N
XLogP-0.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione (CID 168904504) is 3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione is CC(C)CNCCOCCNc1c(O)c(=O)c1=O.
What is the InChIKey of 3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is MOXBKEFOWSVXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(2)7-13-3-5-18-6-4-14-9-10(15)12(17)11(9)16/h8,13-15H,3-7H2,1-2H3.
What are the key properties of 3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 256.30 g/mol, XLogP of -0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 168904504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).