N-(1,3-benzodioxol-5-yl)oct-2-ynamide

C15H17NO3 — CID 10825173

IUPACN-(1,3-benzodioxol-5-yl)oct-2-ynamide
SMILESCCCCCC#CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO3/c1-2-3-4-5-6-7-15(17)16-12-8-9-13-14(10-12)19-11-18-13/h8-10H,2-5,11H2,1H3,(H,16,17)
InChIKeyIFHMRCNKXMSXFJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.94
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)oct-2-ynamide

N-(1,3-benzodioxol-5-yl)oct-2-ynamide (PubChem CID 10825173) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)oct-2-ynamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)oct-2-ynamide
PubChem CID10825173
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC NameN-(1,3-benzodioxol-5-yl)oct-2-ynamide
SMILESCCCCCC#CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO3/c1-2-3-4-5-6-7-15(17)16-12-8-9-13-14(10-12)19-11-18-13/h8-10H,2-5,11H2,1H3,(H,16,17)
InChIKeyIFHMRCNKXMSXFJ-UHFFFAOYSA-N
XLogP2.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
CID 17268294
N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide
CID 109032303
3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
N-(1,3-benzodioxol-5-yl)-2-(dipropylamino)acetamide
CID 34599368
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
2-(1,3-benzodioxol-5-ylamino)-N-pentylacetamide
CID 109006084
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)oct-2-ynamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)oct-2-ynamide (CID 10825173) is N-(1,3-benzodioxol-5-yl)oct-2-ynamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)oct-2-ynamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)oct-2-ynamide is CCCCCC#CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)oct-2-ynamide?
The InChIKey is IFHMRCNKXMSXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-3-4-5-6-7-15(17)16-12-8-9-13-14(10-12)19-11-18-13/h8-10H,2-5,11H2,1H3,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)oct-2-ynamide?
N-(1,3-benzodioxol-5-yl)oct-2-ynamide has a molecular weight of 259.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)oct-2-ynamide is sourced from PubChem (CID 10825173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).