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

C18H32N2O3 — CID 146179861

IUPAC3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C18H32N2O3/c1-7-9-20(8-2)11-13-23-12-10-19(6)15-14(18(3,4)5)16(21)17(15)22/h7-13H2,1-6H3
InChIKeyXWTMWOGDSFYJLF-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.76
Rot. Bonds10

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

3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 146179861) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
PubChem CID146179861
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C18H32N2O3/c1-7-9-20(8-2)11-13-23-12-10-19(6)15-14(18(3,4)5)16(21)17(15)22/h7-13H2,1-6H3
InChIKeyXWTMWOGDSFYJLF-UHFFFAOYSA-N
XLogP1.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione (CID 146179861) is 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione is CCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is XWTMWOGDSFYJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-7-9-20(8-2)11-13-23-12-10-19(6)15-14(18(3,4)5)16(21)17(15)22/h7-13H2,1-6H3.
What are the key properties of 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 324.47 g/mol, XLogP of 1.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146179861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).