2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide

C25H29NO3 — CID 86279636

IUPAC2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide
SMILESO=C(Cc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1)NCc1ccc(O)cc1
InChIInChI=1S/C25H29NO3/c27-21-4-1-16(2-5-21)15-26-24(29)11-17-3-6-23(28)22(10-17)25-12-18-7-19(13-25)9-20(8-18)14-25/h1-6,10,18-20,27-28H,7-9,11-15H2,(H,26,29)
InChIKeyKJXQWDXYSNFPRA-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.42
Rot. Bonds5

About 2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide

2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide (PubChem CID 86279636) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide
PubChem CID86279636
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide
SMILESO=C(Cc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1)NCc1ccc(O)cc1
InChIInChI=1S/C25H29NO3/c27-21-4-1-16(2-5-21)15-26-24(29)11-17-3-6-23(28)22(10-17)25-12-18-7-19(13-25)9-20(8-18)14-25/h1-6,10,18-20,27-28H,7-9,11-15H2,(H,26,29)
InChIKeyKJXQWDXYSNFPRA-UHFFFAOYSA-N
XLogP4.42
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide (CID 86279636) is 2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide is O=C(Cc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1)NCc1ccc(O)cc1.
What is the InChIKey of 2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide?
The InChIKey is KJXQWDXYSNFPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c27-21-4-1-16(2-5-21)15-26-24(29)11-17-3-6-23(28)22(10-17)25-12-18-7-19(13-25)9-20(8-18)14-25/h1-6,10,18-20,27-28H,7-9,11-15H2,(H,26,29).
What are the key properties of 2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide?
2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide has a molecular weight of 391.51 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-4-hydroxyphenyl]-N-[(4-hydroxyphenyl)methyl]acetamide is sourced from PubChem (CID 86279636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).