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

C42H58N2O4Si — CID 90715370

IUPACN-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
SMILESCC(C)(C)[Si](C)(C)OC(CNCCc1ccc(OCCC23CC4CC(CC(C4)C2)C3)cc1)c1ccc(OCc2ccccc2)c(NC=O)c1
InChIInChI=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)
InChIKeyJJSOEWCUXVMOMY-UHFFFAOYSA-N
MW683.02 g/mol
LogP9.71
Rot. Bonds17

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

N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide (PubChem CID 90715370) has the molecular formula C42H58N2O4Si and a molecular weight of 683.02 g/mol. Its IUPAC name is N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
PubChem CID90715370
Molecular FormulaC42H58N2O4Si
Molecular Weight683.02 g/mol
Exact Mass682.42
IUPAC NameN-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
SMILESCC(C)(C)[Si](C)(C)OC(CNCCc1ccc(OCCC23CC4CC(CC(C4)C2)C3)cc1)c1ccc(OCc2ccccc2)c(NC=O)c1
InChIInChI=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)
InChIKeyJJSOEWCUXVMOMY-UHFFFAOYSA-N
XLogP9.71
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.02
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?
The IUPAC name of N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide (CID 90715370) is N-[5-[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-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?
The canonical SMILES for N-[5-[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)OC(CNCCc1ccc(OCCC23CC4CC(CC(C4)C2)C3)cc1)c1ccc(OCc2ccccc2)c(NC=O)c1.
What is the InChIKey of N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?
The InChIKey is JJSOEWCUXVMOMY-UHFFFAOYSA-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).
What are the key properties of N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?
N-[5-[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-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide is sourced from PubChem (CID 90715370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).