N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide

C27H38N4O3 — CID 71262812

IUPACN-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide
SMILESCC(=O)Nc1ccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C27H38N4O3/c1-19(32)29-24-4-2-20(3-5-24)18-30-6-8-31(9-7-30)26(34)17-28-25(33)16-27-13-21-10-22(14-27)12-23(11-21)15-27/h2-5,21-23H,6-18H2,1H3,(H,28,33)(H,29,32)
InChIKeyTZQJKUPSVXFERV-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.01
Rot. Bonds7

About N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide

N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide (PubChem CID 71262812) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide
PubChem CID71262812
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC NameN-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide
SMILESCC(=O)Nc1ccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C27H38N4O3/c1-19(32)29-24-4-2-20(3-5-24)18-30-6-8-31(9-7-30)26(34)17-28-25(33)16-27-13-21-10-22(14-27)12-23(11-21)15-27/h2-5,21-23H,6-18H2,1H3,(H,28,33)(H,29,32)
InChIKeyTZQJKUPSVXFERV-UHFFFAOYSA-N
XLogP3.01
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide?
The IUPAC name of N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide (CID 71262812) is N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide.
What is the SMILES notation for N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide?
The canonical SMILES for N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide is CC(=O)Nc1ccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide?
The InChIKey is TZQJKUPSVXFERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-19(32)29-24-4-2-20(3-5-24)18-30-6-8-31(9-7-30)26(34)17-28-25(33)16-27-13-21-10-22(14-27)12-23(11-21)15-27/h2-5,21-23H,6-18H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide?
N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide has a molecular weight of 466.63 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide is sourced from PubChem (CID 71262812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).