3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione

C15H26N2O2 — CID 153438716

IUPAC3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(C)CCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C15H26N2O2/c1-6-9-17(5)10-7-8-16-12-11(15(2,3)4)13(18)14(12)19/h16H,6-10H2,1-5H3
InChIKeyGBAOAYVDYOCUHF-UHFFFAOYSA-N
MW266.38 g/mol
LogP1.72
Rot. Bonds7

About 3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione

3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 153438716) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione
PubChem CID153438716
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(C)CCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C15H26N2O2/c1-6-9-17(5)10-7-8-16-12-11(15(2,3)4)13(18)14(12)19/h16H,6-10H2,1-5H3
InChIKeyGBAOAYVDYOCUHF-UHFFFAOYSA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-4-[2-[methyl(propyl)amino]ethylamino]cyclobut-3-ene-1,2-dione
CID 146180039
3-tert-butyl-4-[3-[ethyl(methyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 146179851
3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
CID 153438719
2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438731
3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione
CID 166475063
3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438732
3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
CID 146179835
3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180607
3-tert-butyl-2-[methyl-[3-[methyl(propyl)amino]propyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179664
3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dione;3-tert-butyl-4-[2-(diethylamino)ethylamino]cyclobut-3-ene-1,2-dione;3-tert-butyl-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione;3-tert-butyl-4-[2-[ethyl(methyl)amino]ethylamino]cyclobut-3-ene-1,2-dione;3-tert-butyl-4-[2-[ethyl(propyl)amino]ethylamino]cyclobut-3-ene-1,2-dione;3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione;3-tert-butyl-4-[2-[methyl(propyl)amino]ethylamino]cyclobut-3-ene-1,2-dione
CID 162067647
3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 146180040
3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one
CID 146179925

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione (CID 153438716) is 3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione is CCCN(C)CCCNc1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is GBAOAYVDYOCUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-6-9-17(5)10-7-8-16-12-11(15(2,3)4)13(18)14(12)19/h16H,6-10H2,1-5H3.
What are the key properties of 3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 266.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 153438716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).