2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane

C23H42ClNO3 — CID 158635524

IUPAC2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane
SMILESC.O=C(CC12CC3CC(CC(C3)C1)C2)NCCOCCOCCCCCCCl
InChIInChI=1S/C22H38ClNO3.CH4/c23-5-3-1-2-4-7-26-9-10-27-8-6-24-21(25)17-22-14-18-11-19(15-22)13-20(12-18)16-22;/h18-20H,1-17H2,(H,24,25);1H4
InChIKeyHZSLKCLVHQHVMC-UHFFFAOYSA-N
MW416.05 g/mol
LogP5.18
Rot. Bonds14

About 2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane

2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane (PubChem CID 158635524) has the molecular formula C23H42ClNO3 and a molecular weight of 416.05 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane
PubChem CID158635524
Molecular FormulaC23H42ClNO3
Molecular Weight416.05 g/mol
Exact Mass415.29
IUPAC Name2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane
SMILESC.O=C(CC12CC3CC(CC(C3)C1)C2)NCCOCCOCCCCCCCl
InChIInChI=1S/C22H38ClNO3.CH4/c23-5-3-1-2-4-7-26-9-10-27-8-6-24-21(25)17-22-14-18-11-19(15-22)13-20(12-18)16-22;/h18-20H,1-17H2,(H,24,25);1H4
InChIKeyHZSLKCLVHQHVMC-UHFFFAOYSA-N
XLogP5.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.05
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane?
The IUPAC name of 2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane (CID 158635524) is 2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane is C.O=C(CC12CC3CC(CC(C3)C1)C2)NCCOCCOCCCCCCCl.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane?
The InChIKey is HZSLKCLVHQHVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38ClNO3.CH4/c23-5-3-1-2-4-7-26-9-10-27-8-6-24-21(25)17-22-14-18-11-19(15-22)13-20(12-18)16-22;/h18-20H,1-17H2,(H,24,25);1H4.
What are the key properties of 2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane?
2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane has a molecular weight of 416.05 g/mol, XLogP of 5.18, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane is sourced from PubChem (CID 158635524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).