2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone

C22H31N3O — CID 19572572

IUPAC2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H31N3O/c26-21(14-22-11-18-8-19(12-22)10-20(9-18)13-22)25-6-4-24(5-7-25)16-17-2-1-3-23-15-17/h1-3,15,18-20H,4-14,16H2
InChIKeyMSDRBQHMEDUPHZ-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.33
Rot. Bonds4

About 2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone

2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 19572572) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID19572572
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H31N3O/c26-21(14-22-11-18-8-19(12-22)10-20(9-18)13-22)25-6-4-24(5-7-25)16-17-2-1-3-23-15-17/h1-3,15,18-20H,4-14,16H2
InChIKeyMSDRBQHMEDUPHZ-UHFFFAOYSA-N
XLogP3.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572710
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 108534538
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045018
2-(2-methoxyethoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 103606916
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
[(2R)-6-azaspiro[2.5]octan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 125174143
4-bromo-N-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]benzamide
CID 112807670
(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
CID 60949229
1-morpholin-4-yl-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 84592394
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone (CID 19572572) is 2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is MSDRBQHMEDUPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c26-21(14-22-11-18-8-19(12-22)10-20(9-18)13-22)25-6-4-24(5-7-25)16-17-2-1-3-23-15-17/h1-3,15,18-20H,4-14,16H2.
What are the key properties of 2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 353.51 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 19572572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).