1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one

C27H38N2O3 — CID 108534519

IUPAC1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C27H38N2O3/c1-20-4-6-24(7-5-20)32-12-2-3-25(30)28-8-10-29(11-9-28)26(31)19-27-16-21-13-22(17-27)15-23(14-21)18-27/h4-7,21-23H,2-3,8-19H2,1H3
InChIKeyJPAGKPABHLFQHQ-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.43
Rot. Bonds7

About 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one

1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one (PubChem CID 108534519) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
PubChem CID108534519
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C27H38N2O3/c1-20-4-6-24(7-5-20)32-12-2-3-25(30)28-8-10-29(11-9-28)26(31)19-27-16-21-13-22(17-27)15-23(14-21)18-27/h4-7,21-23H,2-3,8-19H2,1H3
InChIKeyJPAGKPABHLFQHQ-UHFFFAOYSA-N
XLogP4.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
CID 108536117
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
CID 108568029
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
CID 108534561
N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]-4-phenoxybutanamide
CID 108553602
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354
1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 108568996
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569006
1-[4-[2-(4-hydroxyphenoxy)propanoyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534659
1-[2-(4-methylphenoxy)ethyl]adamantane
CID 123385316

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one (CID 108534519) is 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one is Cc1ccc(OCCCC(=O)N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one?
The InChIKey is JPAGKPABHLFQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-20-4-6-24(7-5-20)32-12-2-3-25(30)28-8-10-29(11-9-28)26(31)19-27-16-21-13-22(17-27)15-23(14-21)18-27/h4-7,21-23H,2-3,8-19H2,1H3.
What are the key properties of 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one?
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one has a molecular weight of 438.61 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one is sourced from PubChem (CID 108534519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).