N,N'-diethylbut-2-ynediamide

C8H12N2O2 — CID 315402

IUPACN,N'-diethylbut-2-ynediamide
SMILESCCNC(=O)C#CC(=O)NCC
InChIInChI=1S/C8H12N2O2/c1-3-9-7(11)5-6-8(12)10-4-2/h3-4H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyAAHUADQYRSMRMP-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.40
Rot. Bonds2

About N,N'-diethylbut-2-ynediamide

N,N'-diethylbut-2-ynediamide (PubChem CID 315402) has the molecular formula C8H12N2O2 and a molecular weight of 168.19 g/mol. Its IUPAC name is N,N'-diethylbut-2-ynediamide.

Molecular Properties

Compound NameN,N'-diethylbut-2-ynediamide
PubChem CID315402
Molecular FormulaC8H12N2O2
Molecular Weight168.19 g/mol
Exact Mass168.09
IUPAC NameN,N'-diethylbut-2-ynediamide
SMILESCCNC(=O)C#CC(=O)NCC
InChIInChI=1S/C8H12N2O2/c1-3-9-7(11)5-6-8(12)10-4-2/h3-4H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyAAHUADQYRSMRMP-UHFFFAOYSA-N
XLogP0.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity212

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[4-(propanoylamino)butyl]propanamide
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N-(3-acetamidopropyl)acetamide
CID 5147555
N-ethylprop-2-ynamide
CID 15741339
N-(4-acetamidobutyl)acetamide
CID 533686
N-(4-(diethylamino)but-2-yn-1-yl)acetamide
CID 15065520
N-[3-(propanoylamino)propyl]propanamide
CID 5014082
N,N'-hexa-2,4-diyne-1,6-diyldiacetamide
CID 14150050
N,N'-((Methylazanediyl)bis(propane-3,1-diyl))diacetamide
CID 20336852
N-[3-[3-acetamidopropyl(acetyl)amino]propyl]acetamide
CID 23599705
N-butylacetamide;N-propylacetamide
CID 164664390

Frequently Asked Questions

What is the IUPAC name of N,N'-diethylbut-2-ynediamide?
The IUPAC name of N,N'-diethylbut-2-ynediamide (CID 315402) is N,N'-diethylbut-2-ynediamide.
What is the SMILES notation for N,N'-diethylbut-2-ynediamide?
The canonical SMILES for N,N'-diethylbut-2-ynediamide is CCNC(=O)C#CC(=O)NCC.
What is the InChIKey of N,N'-diethylbut-2-ynediamide?
The InChIKey is AAHUADQYRSMRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-9-7(11)5-6-8(12)10-4-2/h3-4H2,1-2H3,(H,9,11)(H,10,12).
What are the key properties of N,N'-diethylbut-2-ynediamide?
N,N'-diethylbut-2-ynediamide has a molecular weight of 168.19 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diethylbut-2-ynediamide is sourced from PubChem (CID 315402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).