N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide

C14H20N2O2 — CID 118041348

IUPACN-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide
SMILESCCC#CC#CCC(=O)NCNC(=O)CC(C)C
InChIInChI=1S/C14H20N2O2/c1-4-5-6-7-8-9-13(17)15-11-16-14(18)10-12(2)3/h12H,4,9-11H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyISXOBGCZIBCDCZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.03
Rot. Bonds5

About N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide

N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide (PubChem CID 118041348) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide.

Molecular Properties

Compound NameN-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide
PubChem CID118041348
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide
SMILESCCC#CC#CCC(=O)NCNC(=O)CC(C)C
InChIInChI=1S/C14H20N2O2/c1-4-5-6-7-8-9-13(17)15-11-16-14(18)10-12(2)3/h12H,4,9-11H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyISXOBGCZIBCDCZ-UHFFFAOYSA-N
XLogP1.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-pent-2-ynylbutanamide;molecular hydrogen
CID 153366158
3-methyl-N-(10-methyl-8-oxoundeca-2,4-diynyl)butanamide
CID 146847106
N-(cyanomethyl)-3-methylbutanamide
CID 4630751
3-methyl-N-[6-(3-methylbutanoylamino)hexyl]butanamide
CID 3609868
N-[2-(butanoylamino)ethyl]-3-methylbutanamide
CID 108570913
N-hydroxy-3-methylbutanamide
CID 13258739
N-(2-ethoxyethyl)-3-methylbutanamide
CID 58439580
N-[2-(diethylcarbamoylamino)ethyl]-3-methylbutanamide
CID 108570927
N-[2-[ethyl(methyl)amino]ethyl]-3-methylbutanamide
CID 146890842
N-iodo-3-methylbutanamide
CID 135276105
3-methyl-N-[2-[2-[2-[2-(3-methylbutanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 166662987
3-methyl-N-(4-methyl-3-oxopentyl)butanamide
CID 153392843

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide?
The IUPAC name of N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide (CID 118041348) is N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide.
What is the SMILES notation for N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide?
The canonical SMILES for N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide is CCC#CC#CCC(=O)NCNC(=O)CC(C)C.
What is the InChIKey of N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide?
The InChIKey is ISXOBGCZIBCDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-5-6-7-8-9-13(17)15-11-16-14(18)10-12(2)3/h12H,4,9-11H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide?
N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide has a molecular weight of 248.33 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylbutanoylamino)methyl]octa-3,5-diynamide is sourced from PubChem (CID 118041348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).