4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine

C36H51N3O4 — CID 167437359

About 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine

4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine (PubChem CID 167437359) has the molecular formula C36H51N3O4 and a molecular weight of 589.82 g/mol. Its IUPAC name is 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine.

Molecular Properties

• Compound Name: 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine
• PubChem CID: 167437359
• Molecular Formula: C36H51N3O4
• Molecular Weight: 589.82 g/mol
• Exact Mass: 589.39
• IUPAC Name: 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine
• SMILES: C=C(OCC)c1ncc(COc2ccc(C(C)(C)c3ccc(OCCCCCCCCOCCCCN)cc3)cc2)cn1
• InChI: InChI=1S/C36H51N3O4/c1-5-41-29(2)35-38-26-30(27-39-35)28-43-34-20-16-32(17-21-34)36(3,4)31-14-18-33(19-15-31)42-25-12-9-7-6-8-11-23-40-24-13-10-22-37/h14-21,26-27H,2,5-13,22-25,28,37H2,1,3-4H3
• InChIKey: LAPDINHZIFWNBG-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 88.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.82
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine?

The IUPAC name of 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine (CID 167437359) is 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine.

What is the SMILES notation for 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine?

The canonical SMILES for 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine is C=C(OCC)c1ncc(COc2ccc(C(C)(C)c3ccc(OCCCCCCCCOCCCCN)cc3)cc2)cn1.

What is the InChIKey of 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine?

The InChIKey is LAPDINHZIFWNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O4/c1-5-41-29(2)35-38-26-30(27-39-35)28-43-34-20-16-32(17-21-34)36(3,4)31-14-18-33(19-15-31)42-25-12-9-7-6-8-11-23-40-24-13-10-22-37/h14-21,26-27H,2,5-13,22-25,28,37H2,1,3-4H3.

What are the key properties of 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine?

4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine has a molecular weight of 589.82 g/mol, XLogP of 7.86, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butan-1-amine is sourced from PubChem (CID 167437359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).