3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione

C12H20N2O2 — CID 139376636

IUPAC3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCN(C)c1c(C)c(=O)c1=O
InChIInChI=1S/C12H20N2O2/c1-5-14(6-2)8-7-13(4)10-9(3)11(15)12(10)16/h5-8H2,1-4H3
InChIKeyIOYFYTQMIWQDEP-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.37
Rot. Bonds6

About 3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione

3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 139376636) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID139376636
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCN(C)c1c(C)c(=O)c1=O
InChIInChI=1S/C12H20N2O2/c1-5-14(6-2)8-7-13(4)10-9(3)11(15)12(10)16/h5-8H2,1-4H3
InChIKeyIOYFYTQMIWQDEP-UHFFFAOYSA-N
XLogP0.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.37
H-Bond Donors ≤ 50
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-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione (CID 139376636) is 3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione is CCN(CC)CCN(C)c1c(C)c(=O)c1=O.
What is the InChIKey of 3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is IOYFYTQMIWQDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-14(6-2)8-7-13(4)10-9(3)11(15)12(10)16/h5-8H2,1-4H3.
What are the key properties of 3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione?
3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 224.30 g/mol, XLogP of 0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).