2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone

C17H27BrN2O — CID 3276347

IUPAC2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C17H27BrN2O/c1-19-2-4-20(5-3-19)15(21)11-16-7-13-6-14(8-16)10-17(18,9-13)12-16/h13-14H,2-12H2,1H3
InChIKeySVOBZVLLVSCWOK-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.88
Rot. Bonds2

About 2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone

2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 3276347) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID3276347
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C17H27BrN2O/c1-19-2-4-20(5-3-19)15(21)11-16-7-13-6-14(8-16)10-17(18,9-13)12-16/h13-14H,2-12H2,1H3
InChIKeySVOBZVLLVSCWOK-UHFFFAOYSA-N
XLogP2.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 3276347) is 2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)CC1.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is SVOBZVLLVSCWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-19-2-4-20(5-3-19)15(21)11-16-7-13-6-14(8-16)10-17(18,9-13)12-16/h13-14H,2-12H2,1H3.
What are the key properties of 2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 355.32 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3276347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).