N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide

C42H58N2O4Si — CID 86649158

About N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide

N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide (PubChem CID 86649158) has the molecular formula C42H58N2O4Si and a molecular weight of 683.02 g/mol. Its IUPAC name is N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
• PubChem CID: 86649158
• Molecular Formula: C42H58N2O4Si
• Molecular Weight: 683.02 g/mol
• Exact Mass: 682.42
• IUPAC Name: N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CNCCc1ccc(OCCC23CC4CC(CC(C4)C2)C3)cc1)c1ccc(OCc2ccccc2)c(NC=O)c1
• InChI: InChI=1S/C42H58N2O4Si/c1-41(2,3)49(4,5)48-40(36-13-16-39(38(24-36)44-30-45)47-29-32-9-7-6-8-10-32)28-43-19-17-31-11-14-37(15-12-31)46-20-18-42-25-33-21-34(26-42)23-35(22-33)27-42/h6-16,24,30,33-35,40,43H,17-23,25-29H2,1-5H3,(H,44,45)/t33?,34?,35?,40-,42?/m0/s1
• InChIKey: JJSOEWCUXVMOMY-FZBHMHMDSA-N
• XLogP: 9.71
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.02
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?

The IUPAC name of N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide (CID 86649158) is N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide.

What is the SMILES notation for N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?

The canonical SMILES for N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide is CC(C)(C)[Si](C)(C)O[C@@H](CNCCc1ccc(OCCC23CC4CC(CC(C4)C2)C3)cc1)c1ccc(OCc2ccccc2)c(NC=O)c1.

What is the InChIKey of N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?

The InChIKey is JJSOEWCUXVMOMY-FZBHMHMDSA-N. The full InChI is InChI=1S/C42H58N2O4Si/c1-41(2,3)49(4,5)48-40(36-13-16-39(38(24-36)44-30-45)47-29-32-9-7-6-8-10-32)28-43-19-17-31-11-14-37(15-12-31)46-20-18-42-25-33-21-34(26-42)23-35(22-33)27-42/h6-16,24,30,33-35,40,43H,17-23,25-29H2,1-5H3,(H,44,45)/t33?,34?,35?,40-,42?/m0/s1.

What are the key properties of N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?

N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide has a molecular weight of 683.02 g/mol, XLogP of 9.71, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide is sourced from PubChem (CID 86649158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).