2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide

C13H13NO3 — CID 18109939

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13NO3/c1-2-5-14-13(15)9-10-3-4-11-12(8-10)17-7-6-16-11/h1,3-4,8H,5-7,9H2,(H,14,15)
InChIKeyLXDITFIUWIGVJN-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.75
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide (PubChem CID 18109939) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide
PubChem CID18109939
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13NO3/c1-2-5-14-13(15)9-10-3-4-11-12(8-10)17-7-6-16-11/h1,3-4,8H,5-7,9H2,(H,14,15)
InChIKeyLXDITFIUWIGVJN-UHFFFAOYSA-N
XLogP0.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxypropyl)acetamide
CID 92670427
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
N-[2-(diethylamino)propyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110620316
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110767459
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-propan-2-yloxyethyl)acetamide
CID 110610391
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
N-(2-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7688641
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid
CID 75417912
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
CID 60720092
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 26710403

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide (CID 18109939) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide?
The InChIKey is LXDITFIUWIGVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-5-14-13(15)9-10-3-4-11-12(8-10)17-7-6-16-11/h1,3-4,8H,5-7,9H2,(H,14,15).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide has a molecular weight of 231.25 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 18109939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).