1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone

C17H28N2O — CID 658519

IUPAC1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C17H28N2O/c1-18-2-4-19(5-3-18)12-16(20)17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-12H2,1H3
InChIKeyNHNGHVMVHQCWQC-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.02
Rot. Bonds3

About 1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone

1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 658519) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID658519
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C17H28N2O/c1-18-2-4-19(5-3-18)12-16(20)17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-12H2,1H3
InChIKeyNHNGHVMVHQCWQC-UHFFFAOYSA-N
XLogP2.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone (CID 658519) is 1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NHNGHVMVHQCWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-18-2-4-19(5-3-18)12-16(20)17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-12H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 276.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 658519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).