N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

C36H44N2O4 — CID 90780049

About N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide (PubChem CID 90780049) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
• PubChem CID: 90780049
• Molecular Formula: C36H44N2O4
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.33
• IUPAC Name: N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
• SMILES: O=CNc1cc(C(O)CNCCc2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H44N2O4/c39-25-38-33-19-31(8-11-35(33)42-24-27-4-2-1-3-5-27)34(40)23-37-14-12-26-6-9-32(10-7-26)41-15-13-36-20-28-16-29(21-36)18-30(17-28)22-36/h1-11,19,25,28-30,34,37,40H,12-18,20-24H2,(H,38,39)
• InChIKey: NAGSPSANZGJFRF-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?

The IUPAC name of N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide (CID 90780049) is N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide.

What is the SMILES notation for N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?

The canonical SMILES for N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide is O=CNc1cc(C(O)CNCCc2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2)ccc1OCc1ccccc1.

What is the InChIKey of N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?

The InChIKey is NAGSPSANZGJFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O4/c39-25-38-33-19-31(8-11-35(33)42-24-27-4-2-1-3-5-27)34(40)23-37-14-12-26-6-9-32(10-7-26)41-15-13-36-20-28-16-29(21-36)18-30(17-28)22-36/h1-11,19,25,28-30,34,37,40H,12-18,20-24H2,(H,38,39).

What are the key properties of N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?

N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide has a molecular weight of 568.76 g/mol, XLogP of 6.68, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide is sourced from PubChem (CID 90780049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).