N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole)

C21H46N8O2 — CID 91482407

IUPACN-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole)
SMILESCC.CC.CCCCCNC(C)=O.CCCCNC(C)=O.c1cn[nH]n1.c1cn[nH]n1
InChIInChI=1S/C7H15NO.C6H13NO.2C2H3N3.2C2H6/c1-3-4-5-6-8-7(2)9;1-3-4-5-7-6(2)8;2*1-2-4-5-3-1;2*1-2/h3-6H2,1-2H3,(H,8,9);3-5H2,1-2H3,(H,7,8);2*1-2H,(H,3,4,5);2*1-2H3
InChIKeyICCWXSSJFUOFNJ-UHFFFAOYSA-N
MW442.65 g/mol
LogP3.90
Rot. Bonds7

About N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole)

N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole) (PubChem CID 91482407) has the molecular formula C21H46N8O2 and a molecular weight of 442.65 g/mol. Its IUPAC name is N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole).

Molecular Properties

Compound NameN-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole)
PubChem CID91482407
Molecular FormulaC21H46N8O2
Molecular Weight442.65 g/mol
Exact Mass442.37
IUPAC NameN-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole)
SMILESCC.CC.CCCCCNC(C)=O.CCCCNC(C)=O.c1cn[nH]n1.c1cn[nH]n1
InChIInChI=1S/C7H15NO.C6H13NO.2C2H3N3.2C2H6/c1-3-4-5-6-8-7(2)9;1-3-4-5-7-6(2)8;2*1-2-4-5-3-1;2*1-2/h3-6H2,1-2H3,(H,8,9);3-5H2,1-2H3,(H,7,8);2*1-2H,(H,3,4,5);2*1-2H3
InChIKeyICCWXSSJFUOFNJ-UHFFFAOYSA-N
XLogP3.90
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-nonadecylacetamide
CID 54574805
N-hexylacetamide
CID 24129
N-pentadecylacetamide
CID 12009452
N-butylacetamide;molecular hydrogen
CID 142252069
N-[5-[5-(hexylamino)pentylamino]pentyl]acetamide
CID 58435545
N-butylacetamide;propanoic acid
CID 87146552
5-acetamido-N-butylpentanamide
CID 123729472
N'-(3-acetamidopropyl)-N-butylpropanediamide
CID 59843703
N-(3-acetamidopropyl)acetamide
CID 5147555
N-(4-oxotetradecyl)acetamide
CID 164678896
N-butyl-N'-pentylpropanediamide
CID 89202031
1-butyl-3-octylurea
CID 17269600

Frequently Asked Questions

What is the IUPAC name of N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole)?
The IUPAC name of N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole) (CID 91482407) is N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole).
What is the SMILES notation for N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole)?
The canonical SMILES for N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole) is CC.CC.CCCCCNC(C)=O.CCCCNC(C)=O.c1cn[nH]n1.c1cn[nH]n1.
What is the InChIKey of N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole)?
The InChIKey is ICCWXSSJFUOFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C6H13NO.2C2H3N3.2C2H6/c1-3-4-5-6-8-7(2)9;1-3-4-5-7-6(2)8;2*1-2-4-5-3-1;2*1-2/h3-6H2,1-2H3,(H,8,9);3-5H2,1-2H3,(H,7,8);2*1-2H,(H,3,4,5);2*1-2H3.
What are the key properties of N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole)?
N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole) has a molecular weight of 442.65 g/mol, XLogP of 3.90, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylacetamide;ethane;N-pentylacetamide;bis(2H-triazole) is sourced from PubChem (CID 91482407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).