1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol

C31H38N4O4 — CID 166932477

About 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol

1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol (PubChem CID 166932477) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol
• PubChem CID: 166932477
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol
• SMILES: CCCCC(Nc1ccc(C(O)NCCC(O)OCC)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
• InChI: InChI=1S/C31H38N4O4/c1-3-5-11-27(33-26-18-16-23(17-19-26)29(37)32-21-20-28(36)38-4-2)22-12-14-25(15-13-22)31-35-34-30(39-31)24-9-7-6-8-10-24/h6-10,12-19,27-29,32-33,36-37H,3-5,11,20-21H2,1-2H3
• InChIKey: XQWXAPSEZSPIGO-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 112.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol?

The IUPAC name of 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol (CID 166932477) is 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol.

What is the SMILES notation for 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol?

The canonical SMILES for 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol is CCCCC(Nc1ccc(C(O)NCCC(O)OCC)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.

What is the InChIKey of 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol?

The InChIKey is XQWXAPSEZSPIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-3-5-11-27(33-26-18-16-23(17-19-26)29(37)32-21-20-28(36)38-4-2)22-12-14-25(15-13-22)31-35-34-30(39-31)24-9-7-6-8-10-24/h6-10,12-19,27-29,32-33,36-37H,3-5,11,20-21H2,1-2H3.

What are the key properties of 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol?

1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol has a molecular weight of 530.67 g/mol, XLogP of 6.07, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-3-[[hydroxy-[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]phenyl]methyl]amino]propan-1-ol is sourced from PubChem (CID 166932477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).