N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C26H39NO3 — CID 135325046

IUPACN-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C26H39NO3/c1-23(2,3)16-24(4,5)20-6-8-21(9-7-20)30-15-22(28)27-25-11-18-10-19(12-25)14-26(29,13-18)17-25/h6-9,18-19,29H,10-17H2,1-5H3,(H,27,28)
InChIKeyUAKHPZUEZWZAAA-UHFFFAOYSA-N
MW413.60 g/mol
LogP4.98
Rot. Bonds6

About N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 135325046) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
PubChem CID135325046
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC NameN-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C26H39NO3/c1-23(2,3)16-24(4,5)20-6-8-21(9-7-20)30-15-22(28)27-25-11-18-10-19(12-25)14-26(29,13-18)17-25/h6-9,18-19,29H,10-17H2,1-5H3,(H,27,28)
InChIKeyUAKHPZUEZWZAAA-UHFFFAOYSA-N
XLogP4.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The IUPAC name of N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 135325046) is N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1.
What is the InChIKey of N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The InChIKey is UAKHPZUEZWZAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-23(2,3)16-24(4,5)20-6-8-21(9-7-20)30-15-22(28)27-25-11-18-10-19(12-25)14-26(29,13-18)17-25/h6-9,18-19,29H,10-17H2,1-5H3,(H,27,28).
What are the key properties of N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 413.60 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-1-adamantyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 135325046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).