2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol

C23H28N4O4 — CID 142479303

About 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol

2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol (PubChem CID 142479303) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
• PubChem CID: 142479303
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
• SMILES: CCc1nccn1C(CCN)c1cc(C#Cc2ccc(OCC(CO)CO)cc2)on1
• InChI: InChI=1S/C23H28N4O4/c1-2-23-25-11-12-27(23)22(9-10-24)21-13-20(31-26-21)8-5-17-3-6-19(7-4-17)30-16-18(14-28)15-29/h3-4,6-7,11-13,18,22,28-29H,2,9-10,14-16,24H2,1H3
• InChIKey: KBWQSDZMYJGILV-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol?

The IUPAC name of 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol (CID 142479303) is 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol.

What is the SMILES notation for 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol?

The canonical SMILES for 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol is CCc1nccn1C(CCN)c1cc(C#Cc2ccc(OCC(CO)CO)cc2)on1.

What is the InChIKey of 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol?

The InChIKey is KBWQSDZMYJGILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-2-23-25-11-12-27(23)22(9-10-24)21-13-20(31-26-21)8-5-17-3-6-19(7-4-17)30-16-18(14-28)15-29/h3-4,6-7,11-13,18,22,28-29H,2,9-10,14-16,24H2,1H3.

What are the key properties of 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol?

2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol has a molecular weight of 424.50 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol is sourced from PubChem (CID 142479303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).