(3-phenyl-1-adamantyl)-piperazin-1-ylmethanone

C21H28N2O — CID 130269718

IUPAC(3-phenyl-1-adamantyl)-piperazin-1-ylmethanone
SMILESO=C(N1CCNCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C21H28N2O/c24-19(23-8-6-22-7-9-23)21-13-16-10-17(14-21)12-20(11-16,15-21)18-4-2-1-3-5-18/h1-5,16-17,22H,6-15H2
InChIKeyRBFKBKRLLHPLHG-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.96
Rot. Bonds2

About (3-phenyl-1-adamantyl)-piperazin-1-ylmethanone

(3-phenyl-1-adamantyl)-piperazin-1-ylmethanone (PubChem CID 130269718) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (3-phenyl-1-adamantyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(3-phenyl-1-adamantyl)-piperazin-1-ylmethanone
PubChem CID130269718
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(3-phenyl-1-adamantyl)-piperazin-1-ylmethanone
SMILESO=C(N1CCNCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C21H28N2O/c24-19(23-8-6-22-7-9-23)21-13-16-10-17(14-21)12-20(11-16,15-21)18-4-2-1-3-5-18/h1-5,16-17,22H,6-15H2
InChIKeyRBFKBKRLLHPLHG-UHFFFAOYSA-N
XLogP2.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1-adamantyl)-piperazin-1-ylmethanone?
The IUPAC name of (3-phenyl-1-adamantyl)-piperazin-1-ylmethanone (CID 130269718) is (3-phenyl-1-adamantyl)-piperazin-1-ylmethanone.
What is the SMILES notation for (3-phenyl-1-adamantyl)-piperazin-1-ylmethanone?
The canonical SMILES for (3-phenyl-1-adamantyl)-piperazin-1-ylmethanone is O=C(N1CCNCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of (3-phenyl-1-adamantyl)-piperazin-1-ylmethanone?
The InChIKey is RBFKBKRLLHPLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c24-19(23-8-6-22-7-9-23)21-13-16-10-17(14-21)12-20(11-16,15-21)18-4-2-1-3-5-18/h1-5,16-17,22H,6-15H2.
What are the key properties of (3-phenyl-1-adamantyl)-piperazin-1-ylmethanone?
(3-phenyl-1-adamantyl)-piperazin-1-ylmethanone has a molecular weight of 324.47 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1-adamantyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 130269718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).