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

C14H24N2O3 — CID 139376949

IUPAC3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCOCCN(C)c1c(C)c(=O)c1=O
InChIInChI=1S/C14H24N2O3/c1-5-16(6-2)8-10-19-9-7-15(4)12-11(3)13(17)14(12)18/h5-10H2,1-4H3
InChIKeyVHVAUACXYUWFNT-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.39
Rot. Bonds9

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

3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 139376949) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID139376949
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCOCCN(C)c1c(C)c(=O)c1=O
InChIInChI=1S/C14H24N2O3/c1-5-16(6-2)8-10-19-9-7-15(4)12-11(3)13(17)14(12)18/h5-10H2,1-4H3
InChIKeyVHVAUACXYUWFNT-UHFFFAOYSA-N
XLogP0.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione (CID 139376949) is 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione is CCN(CC)CCOCCN(C)c1c(C)c(=O)c1=O.
What is the InChIKey of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is VHVAUACXYUWFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-5-16(6-2)8-10-19-9-7-15(4)12-11(3)13(17)14(12)18/h5-10H2,1-4H3.
What are the key properties of 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione?
3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 268.36 g/mol, XLogP of 0.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).