2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide

C18H32N4O2 — CID 134572739

IUPAC2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide
SMILESCC(C)CCCCNC(=O)COC1CCCCCc2c1nnn2C
InChIInChI=1S/C18H32N4O2/c1-14(2)9-7-8-12-19-17(23)13-24-16-11-6-4-5-10-15-18(16)20-21-22(15)3/h14,16H,4-13H2,1-3H3,(H,19,23)
InChIKeyIMUCGODFBHPJFT-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.93
Rot. Bonds8

About 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide

2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide (PubChem CID 134572739) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide.

Molecular Properties

Compound Name2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide
PubChem CID134572739
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide
SMILESCC(C)CCCCNC(=O)COC1CCCCCc2c1nnn2C
InChIInChI=1S/C18H32N4O2/c1-14(2)9-7-8-12-19-17(23)13-24-16-11-6-4-5-10-15-18(16)20-21-22(15)3/h14,16H,4-13H2,1-3H3,(H,19,23)
InChIKeyIMUCGODFBHPJFT-UHFFFAOYSA-N
XLogP2.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide?
The IUPAC name of 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide (CID 134572739) is 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide.
What is the SMILES notation for 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide?
The canonical SMILES for 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide is CC(C)CCCCNC(=O)COC1CCCCCc2c1nnn2C.
What is the InChIKey of 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide?
The InChIKey is IMUCGODFBHPJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-14(2)9-7-8-12-19-17(23)13-24-16-11-6-4-5-10-15-18(16)20-21-22(15)3/h14,16H,4-13H2,1-3H3,(H,19,23).
What are the key properties of 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide?
2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide has a molecular weight of 336.48 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-N-(5-methylhexyl)acetamide is sourced from PubChem (CID 134572739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).