2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide

C17H26BrNO2 — CID 4533802

IUPAC2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCC1CCCO1
InChIInChI=1S/C17H26BrNO2/c18-17-7-12-4-13(8-17)6-16(5-12,11-17)9-15(20)19-10-14-2-1-3-21-14/h12-14H,1-11H2,(H,19,20)
InChIKeyKXKLBZGYICPVOB-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.41
Rot. Bonds4

About 2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide

2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4533802) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4533802
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCC1CCCO1
InChIInChI=1S/C17H26BrNO2/c18-17-7-12-4-13(8-17)6-16(5-12,11-17)9-15(20)19-10-14-2-1-3-21-14/h12-14H,1-11H2,(H,19,20)
InChIKeyKXKLBZGYICPVOB-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide (CID 4533802) is 2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide is O=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCC1CCCO1.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is KXKLBZGYICPVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c18-17-7-12-4-13(8-17)6-16(5-12,11-17)9-15(20)19-10-14-2-1-3-21-14/h12-14H,1-11H2,(H,19,20).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide?
2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 356.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4533802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).