[4-(2-adamantyl)piperazin-1-yl]-phenylmethanone

C21H28N2O — CID 571059

IUPAC[4-(2-adamantyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C21H28N2O/c24-21(17-4-2-1-3-5-17)23-8-6-22(7-9-23)20-18-11-15-10-16(13-18)14-19(20)12-15/h1-5,15-16,18-20H,6-14H2
InChIKeyOPBDEUFGYQWQTE-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.27
Rot. Bonds2

About [4-(2-adamantyl)piperazin-1-yl]-phenylmethanone

[4-(2-adamantyl)piperazin-1-yl]-phenylmethanone (PubChem CID 571059) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is [4-(2-adamantyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-adamantyl)piperazin-1-yl]-phenylmethanone
PubChem CID571059
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name[4-(2-adamantyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C21H28N2O/c24-21(17-4-2-1-3-5-17)23-8-6-22(7-9-23)20-18-11-15-10-16(13-18)14-19(20)12-15/h1-5,15-16,18-20H,6-14H2
InChIKeyOPBDEUFGYQWQTE-UHFFFAOYSA-N
XLogP3.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-phenylmethanone (CID 571059) is [4-(2-adamantyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(2-adamantyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(2-adamantyl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of [4-(2-adamantyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is OPBDEUFGYQWQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c24-21(17-4-2-1-3-5-17)23-8-6-22(7-9-23)20-18-11-15-10-16(13-18)14-19(20)12-15/h1-5,15-16,18-20H,6-14H2.
What are the key properties of [4-(2-adamantyl)piperazin-1-yl]-phenylmethanone?
[4-(2-adamantyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 324.47 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-adamantyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 571059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).