4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

C37H38N2O3 — CID 70191879

IUPAC4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESNc1ccccc1NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCc2ccccc2)c1.c1cc2ccc1CO2
InChIInChI=1S/C30H32N2O2.C7H6O/c31-26-8-4-5-9-27(26)32-29(33)24-10-11-25(28(15-24)34-19-20-6-2-1-3-7-20)30-16-21-12-22(17-30)14-23(13-21)18-30;1-3-7-4-2-6(1)5-8-7/h1-11,15,21-23H,12-14,16-19,31H2,(H,32,33);1-4H,5H2
InChIKeyFHRYXACIHPZXRD-UHFFFAOYSA-N
MW558.72 g/mol
LogP8.15
Rot. Bonds6

About 4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (PubChem CID 70191879) has the molecular formula C37H38N2O3 and a molecular weight of 558.72 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.

Molecular Properties

Compound Name4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
PubChem CID70191879
Molecular FormulaC37H38N2O3
Molecular Weight558.72 g/mol
Exact Mass558.29
IUPAC Name4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESNc1ccccc1NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCc2ccccc2)c1.c1cc2ccc1CO2
InChIInChI=1S/C30H32N2O2.C7H6O/c31-26-8-4-5-9-27(26)32-29(33)24-10-11-25(28(15-24)34-19-20-6-2-1-3-7-20)30-16-21-12-22(17-30)14-23(13-21)18-30;1-3-7-4-2-6(1)5-8-7/h1-11,15,21-23H,12-14,16-19,31H2,(H,32,33);1-4H,5H2
InChIKeyFHRYXACIHPZXRD-UHFFFAOYSA-N
XLogP8.15
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
CID 139908702
3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide
CID 19388000
N-(2-phenylmethoxyphenyl)adamantane-1-carboxamide
CID 10784818
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid
CID 10673818
N-(1-bicyclo[1.1.1]pentanyl)-4-bromo-3-phenylmethoxybenzamide
CID 166001387
[5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid
CID 67209081
N-(2-aminophenyl)-4-hydroxy-3-methylbenzamide
CID 107671931
1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane
CID 67209072
N-(1,3-benzodioxol-4-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 75453681
4-bromo-N-(2-phenylmethoxyphenyl)benzamide
CID 54791158
3-bromo-N-(2-phenylmethoxyphenyl)benzamide
CID 54790844

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The IUPAC name of 4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (CID 70191879) is 4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.
What is the SMILES notation for 4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The canonical SMILES for 4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is Nc1ccccc1NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCc2ccccc2)c1.c1cc2ccc1CO2.
What is the InChIKey of 4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The InChIKey is FHRYXACIHPZXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.C7H6O/c31-26-8-4-5-9-27(26)32-29(33)24-10-11-25(28(15-24)34-19-20-6-2-1-3-7-20)30-16-21-12-22(17-30)14-23(13-21)18-30;1-3-7-4-2-6(1)5-8-7/h1-11,15,21-23H,12-14,16-19,31H2,(H,32,33);1-4H,5H2.
What are the key properties of 4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene has a molecular weight of 558.72 g/mol, XLogP of 8.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is sourced from PubChem (CID 70191879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).