1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane

C34H43NO2 — CID 57431403

IUPAC1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane
SMILESCc1ccc(ONOc2ccc(C)cc2C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C34H43NO2/c1-21-3-5-31(29(7-21)33-15-23-9-24(16-33)11-25(10-23)17-33)36-35-37-32-6-4-22(2)8-30(32)34-18-26-12-27(19-34)14-28(13-26)20-34/h3-8,23-28,35H,9-20H2,1-2H3
InChIKeyPPUCLPDETGGGLL-UHFFFAOYSA-N
MW497.72 g/mol
LogP8.12
Rot. Bonds6

About 1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane

1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane (PubChem CID 57431403) has the molecular formula C34H43NO2 and a molecular weight of 497.72 g/mol. Its IUPAC name is 1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane.

Molecular Properties

Compound Name1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane
PubChem CID57431403
Molecular FormulaC34H43NO2
Molecular Weight497.72 g/mol
Exact Mass497.33
IUPAC Name1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane
SMILESCc1ccc(ONOc2ccc(C)cc2C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C34H43NO2/c1-21-3-5-31(29(7-21)33-15-23-9-24(16-33)11-25(10-23)17-33)36-35-37-32-6-4-22(2)8-30(32)34-18-26-12-27(19-34)14-28(13-26)20-34/h3-8,23-28,35H,9-20H2,1-2H3
InChIKeyPPUCLPDETGGGLL-UHFFFAOYSA-N
XLogP8.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane?
The IUPAC name of 1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane (CID 57431403) is 1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane.
What is the SMILES notation for 1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane?
The canonical SMILES for 1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane is Cc1ccc(ONOc2ccc(C)cc2C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane?
The InChIKey is PPUCLPDETGGGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO2/c1-21-3-5-31(29(7-21)33-15-23-9-24(16-33)11-25(10-23)17-33)36-35-37-32-6-4-22(2)8-30(32)34-18-26-12-27(19-34)14-28(13-26)20-34/h3-8,23-28,35H,9-20H2,1-2H3.
What are the key properties of 1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane?
1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane has a molecular weight of 497.72 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane is sourced from PubChem (CID 57431403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).