2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide

C13H16ClNO3 — CID 9167348

IUPAC2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl
InChIInChI=1S/C13H16ClNO3/c1-2-15(13(16)8-14)9-10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyUQSCBSZZNMLGLP-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.05
Rot. Bonds4

About 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide (PubChem CID 9167348) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
PubChem CID9167348
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl
InChIInChI=1S/C13H16ClNO3/c1-2-15(13(16)8-14)9-10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyUQSCBSZZNMLGLP-UHFFFAOYSA-N
XLogP2.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide
CID 18160684
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylthiophene-2-carboxamide
CID 30480240
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 51110537
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 9229334
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 86978444
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide
CID 8752036
2-[cyclopropyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 167985153
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 60925597
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011192

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide (CID 9167348) is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide is CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide?
The InChIKey is UQSCBSZZNMLGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-15(13(16)8-14)9-10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide?
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide has a molecular weight of 269.73 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide is sourced from PubChem (CID 9167348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).