3-amino-4-(5,8,11-trioxa-1-azatetradecan-1-yl)cyclobut-3-ene-1,2-dione

• ChemBase ID: 2780
• Molecular Formular: C14H24N2O5
• Molecular Mass: 300.35076
• Monoisotopic Mass: 300.16852188
• SMILES: CCCOCCOCCOCCCNC1=C(C(=O)C1=O)N
• Canonical SMILES: CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O
• InChI: InChI=1S/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3
• InChIKey: ZUVPNXOKAPTNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(5,8,11-trioxa-1-azatetradecan-1-yl)cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-amino-4-(5,8,11-trioxa-1-azatetradecan-1-yl)cyclobut-3-ene-1,2-dione
• Synonyms: 3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione

Database IDs

• PubChem SID: 46507819; 160966228
• PubChem CID: 4476954

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.2794568
• LogD (pH = 7.4): -0.27945665
• Log P: -0.27945665
• Molar Refractivity: 80.1533 cm^3
• Polarizability: 30.126047 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.79
• LOG S: -2.63
• Solubility (Water): 7.10e-01 g/l

DETAILS

DrugBank - DB03077

Drug information: experimental