3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione

C12H20N2O2 — CID 155599638

IUPAC3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(CCC)CCNc1cc(=O)c1=O
InChIInChI=1S/C12H20N2O2/c1-3-6-14(7-4-2)8-5-13-10-9-11(15)12(10)16/h9,13H,3-8H2,1-2H3
InChIKeyHRAGVNLHOSYZCI-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.82
Rot. Bonds8

About 3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione

3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 155599638) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID155599638
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(CCC)CCNc1cc(=O)c1=O
InChIInChI=1S/C12H20N2O2/c1-3-6-14(7-4-2)8-5-13-10-9-11(15)12(10)16/h9,13H,3-8H2,1-2H3
InChIKeyHRAGVNLHOSYZCI-UHFFFAOYSA-N
XLogP0.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione (CID 155599638) is 3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione is CCCN(CCC)CCNc1cc(=O)c1=O.
What is the InChIKey of 3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is HRAGVNLHOSYZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-6-14(7-4-2)8-5-13-10-9-11(15)12(10)16/h9,13H,3-8H2,1-2H3.
What are the key properties of 3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione?
3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 224.30 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155599638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).