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

C17H30N2O3 — CID 146180633

IUPAC3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCOCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H30N2O3/c1-6-9-19(7-2)10-12-22-11-8-18-14-13(17(3,4)5)15(20)16(14)21/h18H,6-12H2,1-5H3
InChIKeyUPVPOINVNVLEAM-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.74
Rot. Bonds10

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

3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 146180633) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID146180633
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCOCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H30N2O3/c1-6-9-19(7-2)10-12-22-11-8-18-14-13(17(3,4)5)15(20)16(14)21/h18H,6-12H2,1-5H3
InChIKeyUPVPOINVNVLEAM-UHFFFAOYSA-N
XLogP1.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
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]ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione (CID 146180633) is 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione is CCCN(CC)CCOCCNc1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is UPVPOINVNVLEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-6-9-19(7-2)10-12-22-11-8-18-14-13(17(3,4)5)15(20)16(14)21/h18H,6-12H2,1-5H3.
What are the key properties of 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 310.44 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 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]ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146180633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).