3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol

C26H36N2O4 — CID 14346604

About 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol

3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol (PubChem CID 14346604) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol
• PubChem CID: 14346604
• Molecular Formula: C26H36N2O4
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.27
• IUPAC Name: 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol
• SMILES: CCc1c(CCNCCC#CCCNCCc2ccc(O)c(O)c2CC)ccc(O)c1O
• InChI: InChI=1S/C26H36N2O4/c1-3-21-19(9-11-23(29)25(21)31)13-17-27-15-7-5-6-8-16-28-18-14-20-10-12-24(30)26(32)22(20)4-2/h9-12,27-32H,3-4,7-8,13-18H2,1-2H3
• InChIKey: UIPSBTHQCZTUKI-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 104.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol?

The IUPAC name of 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol (CID 14346604) is 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol.

What is the SMILES notation for 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol?

The canonical SMILES for 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol is CCc1c(CCNCCC#CCCNCCc2ccc(O)c(O)c2CC)ccc(O)c1O.

What is the InChIKey of 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol?

The InChIKey is UIPSBTHQCZTUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-3-21-19(9-11-23(29)25(21)31)13-17-27-15-7-5-6-8-16-28-18-14-20-10-12-24(30)26(32)22(20)4-2/h9-12,27-32H,3-4,7-8,13-18H2,1-2H3.

What are the key properties of 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol?

3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol has a molecular weight of 440.58 g/mol, XLogP of 3.38, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 14346604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).