N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide

C28H41N3O3 — CID 90668283

IUPACN-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide
SMILESCC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIInChI=1S/C28H41N3O3/c1-21(32)31-10-8-30(9-11-31)7-2-3-12-34-26-6-4-5-25(16-26)29-27(33)20-28-17-22-13-23(18-28)15-24(14-22)19-28/h4-6,16,22-24H,2-3,7-15,17-20H2,1H3,(H,29,33)
InChIKeyOAABLDQDNURULE-UHFFFAOYSA-N
MW467.65 g/mol
LogP4.55
Rot. Bonds9

About N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide

N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide (PubChem CID 90668283) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide
PubChem CID90668283
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC NameN-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide
SMILESCC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIInChI=1S/C28H41N3O3/c1-21(32)31-10-8-30(9-11-31)7-2-3-12-34-26-6-4-5-25(16-26)29-27(33)20-28-17-22-13-23(18-28)15-24(14-22)19-28/h4-6,16,22-24H,2-3,7-15,17-20H2,1H3,(H,29,33)
InChIKeyOAABLDQDNURULE-UHFFFAOYSA-N
XLogP4.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide?
The IUPAC name of N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide (CID 90668283) is N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide.
What is the SMILES notation for N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide?
The canonical SMILES for N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide is CC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1.
What is the InChIKey of N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide?
The InChIKey is OAABLDQDNURULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-21(32)31-10-8-30(9-11-31)7-2-3-12-34-26-6-4-5-25(16-26)29-27(33)20-28-17-22-13-23(18-28)15-24(14-22)19-28/h4-6,16,22-24H,2-3,7-15,17-20H2,1H3,(H,29,33).
What are the key properties of N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide?
N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide has a molecular weight of 467.65 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide is sourced from PubChem (CID 90668283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).