N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

C25H36FN3O2 — CID 51629098

IUPACN-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36FN3O2/c26-23-3-1-19(2-4-23)17-29(24(31)18-28-7-5-27(6-8-28)9-10-30)25-14-20-11-21(15-25)13-22(12-20)16-25/h1-4,20-22,30H,5-18H2
InChIKeyOZGUADJQFYEKRZ-UHFFFAOYSA-N
MW429.58 g/mol
LogP2.73
Rot. Bonds7

About N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (PubChem CID 51629098) has the molecular formula C25H36FN3O2 and a molecular weight of 429.58 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
PubChem CID51629098
Molecular FormulaC25H36FN3O2
Molecular Weight429.58 g/mol
Exact Mass429.28
IUPAC NameN-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36FN3O2/c26-23-3-1-19(2-4-23)17-29(24(31)18-28-7-5-27(6-8-28)9-10-30)25-14-20-11-21(15-25)13-22(12-20)16-25/h1-4,20-22,30H,5-18H2
InChIKeyOZGUADJQFYEKRZ-UHFFFAOYSA-N
XLogP2.73
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (CID 51629098) is N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is O=C(CN1CCN(CCO)CC1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The InChIKey is OZGUADJQFYEKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O2/c26-23-3-1-19(2-4-23)17-29(24(31)18-28-7-5-27(6-8-28)9-10-30)25-14-20-11-21(15-25)13-22(12-20)16-25/h1-4,20-22,30H,5-18H2.
What are the key properties of N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide has a molecular weight of 429.58 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-[(4-fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 51629098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).