(4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone

C22H30N2O2 — CID 4852878

IUPAC(4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone
SMILESO=C(N1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H30N2O2/c25-20(21-11-18-10-19(12-21)14-22(26,13-18)16-21)24-8-6-23(7-9-24)15-17-4-2-1-3-5-17/h1-5,18-19,26H,6-16H2
InChIKeyIKEVKTRFXNQTKM-UHFFFAOYSA-N
MW354.49 g/mol
LogP2.66
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone

(4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone (PubChem CID 4852878) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone
PubChem CID4852878
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone
SMILESO=C(N1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H30N2O2/c25-20(21-11-18-10-19(12-21)14-22(26,13-18)16-21)24-8-6-23(7-9-24)15-17-4-2-1-3-5-17/h1-5,18-19,26H,6-16H2
InChIKeyIKEVKTRFXNQTKM-UHFFFAOYSA-N
XLogP2.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone (CID 4852878) is (4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone is O=C(N1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone?
The InChIKey is IKEVKTRFXNQTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c25-20(21-11-18-10-19(12-21)14-22(26,13-18)16-21)24-8-6-23(7-9-24)15-17-4-2-1-3-5-17/h1-5,18-19,26H,6-16H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone?
(4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone has a molecular weight of 354.49 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(3-hydroxy-1-adamantyl)methanone is sourced from PubChem (CID 4852878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).