1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile

C18H25BrN2O — CID 49064503

IUPAC1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C18H25BrN2O/c19-18-8-14-5-15(9-18)7-17(6-14,12-18)10-16(22)21-3-1-13(11-20)2-4-21/h13-15H,1-10,12H2
InChIKeyRZLQIZBMDRIXGQ-UHFFFAOYSA-N
MW365.32 g/mol
LogP3.87
Rot. Bonds2

About 1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile

1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile (PubChem CID 49064503) has the molecular formula C18H25BrN2O and a molecular weight of 365.32 g/mol. Its IUPAC name is 1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile
PubChem CID49064503
Molecular FormulaC18H25BrN2O
Molecular Weight365.32 g/mol
Exact Mass364.12
IUPAC Name1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C18H25BrN2O/c19-18-8-14-5-15(9-18)7-17(6-14,12-18)10-16(22)21-3-1-13(11-20)2-4-21/h13-15H,1-10,12H2
InChIKeyRZLQIZBMDRIXGQ-UHFFFAOYSA-N
XLogP3.87
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 53.87
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 1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile (CID 49064503) is 1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)CC1.
What is the InChIKey of 1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile?
The InChIKey is RZLQIZBMDRIXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O/c19-18-8-14-5-15(9-18)7-17(6-14,12-18)10-16(22)21-3-1-13(11-20)2-4-21/h13-15H,1-10,12H2.
What are the key properties of 1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile?
1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile has a molecular weight of 365.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile is sourced from PubChem (CID 49064503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).