2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide

C19H36N4O — CID 131966260

IUPAC2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide
SMILESCCCCCCC(C)(CCCCCC)C(=O)NCc1n[nH]c(C)n1
InChIInChI=1S/C19H36N4O/c1-5-7-9-11-13-19(4,14-12-10-8-6-2)18(24)20-15-17-21-16(3)22-23-17/h5-15H2,1-4H3,(H,20,24)(H,21,22,23)
InChIKeyZQUUUYSCOLQFGN-UHFFFAOYSA-N
MW336.52 g/mol
LogP4.68
Rot. Bonds13

About 2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide

2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide (PubChem CID 131966260) has the molecular formula C19H36N4O and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide.

Molecular Properties

Compound Name2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide
PubChem CID131966260
Molecular FormulaC19H36N4O
Molecular Weight336.52 g/mol
Exact Mass336.29
IUPAC Name2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide
SMILESCCCCCCC(C)(CCCCCC)C(=O)NCc1n[nH]c(C)n1
InChIInChI=1S/C19H36N4O/c1-5-7-9-11-13-19(4,14-12-10-8-6-2)18(24)20-15-17-21-16(3)22-23-17/h5-15H2,1-4H3,(H,20,24)(H,21,22,23)
InChIKeyZQUUUYSCOLQFGN-UHFFFAOYSA-N
XLogP4.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide with MolForge

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Related Compounds

1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 165449469
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CID 170033401
2-butyl-N-(2,2-dimethylpropyl)-2-methylnonanamide
CID 129033928
N-(2-acetamidoethyl)-2-butyl-2-methyloctanamide
CID 166929446
2-ethyl-N-hydroxy-2-methylpentadecanamide
CID 138558679
11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
CID 151089135
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine
CID 115891150
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
N-hydroxy-2,2-dimethylheptadecanamide
CID 138558717
2-hexyl-2-methylpentadecanoate
CID 57350898

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide?
The IUPAC name of 2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide (CID 131966260) is 2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide.
What is the SMILES notation for 2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide?
The canonical SMILES for 2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide is CCCCCCC(C)(CCCCCC)C(=O)NCc1n[nH]c(C)n1.
What is the InChIKey of 2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide?
The InChIKey is ZQUUUYSCOLQFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O/c1-5-7-9-11-13-19(4,14-12-10-8-6-2)18(24)20-15-17-21-16(3)22-23-17/h5-15H2,1-4H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide?
2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide has a molecular weight of 336.52 g/mol, XLogP of 4.68, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]octanamide is sourced from PubChem (CID 131966260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).