3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione

C15H26N2O3 — CID 175613823

IUPAC3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione
SMILESCCOCCNc1c(NCCCCC(C)C)c(=O)c1=O
InChIInChI=1S/C15H26N2O3/c1-4-20-10-9-17-13-12(14(18)15(13)19)16-8-6-5-7-11(2)3/h11,16-17H,4-10H2,1-3H3
InChIKeyWWYILLMIGVQLAJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.97
Rot. Bonds11

About 3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione

3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione (PubChem CID 175613823) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione
PubChem CID175613823
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione
SMILESCCOCCNc1c(NCCCCC(C)C)c(=O)c1=O
InChIInChI=1S/C15H26N2O3/c1-4-20-10-9-17-13-12(14(18)15(13)19)16-8-6-5-7-11(2)3/h11,16-17H,4-10H2,1-3H3
InChIKeyWWYILLMIGVQLAJ-UHFFFAOYSA-N
XLogP1.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
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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Related Compounds

3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione
CID 167267080
1-ethoxy-17-methyloctadecane
CID 91042875
2-ethoxy-N-(5-methylhexyl)acetamide
CID 21019006
2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155281364
3-(ethylamino)-4-(4-methylpentylamino)cyclobut-3-ene-1,2-dithione
CID 166696780
ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
CID 163381157
3-hydroxy-4-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
CID 168904504
3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 146180596
12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine
CID 88780300
7-methyloctyl 2-ethoxyacetate
CID 175943194
5-methyl-N-[3-(4-methylpentoxy)propyl]hexan-1-amine
CID 163400443
3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione
CID 11528595

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione (CID 175613823) is 3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione is CCOCCNc1c(NCCCCC(C)C)c(=O)c1=O.
What is the InChIKey of 3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is WWYILLMIGVQLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-4-20-10-9-17-13-12(14(18)15(13)19)16-8-6-5-7-11(2)3/h11,16-17H,4-10H2,1-3H3.
What are the key properties of 3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione?
3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 282.38 g/mol, XLogP of 1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 175613823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).