3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione

C16H28N2O2 — CID 139376947

IUPAC3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCCCN(C)c1c(CC)c(=O)c1=O
InChIInChI=1S/C16H28N2O2/c1-5-10-18(7-3)12-9-8-11-17(4)14-13(6-2)15(19)16(14)20/h5-12H2,1-4H3
InChIKeyYEIDUJJNDQIHCE-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.79
Rot. Bonds10

About 3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione

3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 139376947) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione
PubChem CID139376947
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCCCN(C)c1c(CC)c(=O)c1=O
InChIInChI=1S/C16H28N2O2/c1-5-10-18(7-3)12-9-8-11-17(4)14-13(6-2)15(19)16(14)20/h5-12H2,1-4H3
InChIKeyYEIDUJJNDQIHCE-UHFFFAOYSA-N
XLogP1.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-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-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione (CID 139376947) is 3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione is CCCN(CC)CCCCN(C)c1c(CC)c(=O)c1=O.
What is the InChIKey of 3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is YEIDUJJNDQIHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-5-10-18(7-3)12-9-8-11-17(4)14-13(6-2)15(19)16(14)20/h5-12H2,1-4H3.
What are the key properties of 3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione?
3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 280.41 g/mol, XLogP of 1.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).