2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide

C13H16ClNO4 — CID 47129259

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
SMILESCCONC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H16ClNO4/c1-2-19-15-12(16)8-9-6-10(14)13-11(7-9)17-4-3-5-18-13/h6-7H,2-5,8H2,1H3,(H,15,16)
InChIKeyWHMXAEHMGMXMPW-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.11
Rot. Bonds4

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide (PubChem CID 47129259) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
PubChem CID47129259
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
SMILESCCONC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H16ClNO4/c1-2-19-15-12(16)8-9-6-10(14)13-11(7-9)17-4-3-5-18-13/h6-7H,2-5,8H2,1H3,(H,15,16)
InChIKeyWHMXAEHMGMXMPW-UHFFFAOYSA-N
XLogP2.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
CID 51111102
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
ethyl 2-amino-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoate
CID 62962393
cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
CID 27610607
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-ethylcyclohexyl)acetamide
CID 112816529
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide
CID 55806926

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide (CID 47129259) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide is CCONC(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide?
The InChIKey is WHMXAEHMGMXMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-2-19-15-12(16)8-9-6-10(14)13-11(7-9)17-4-3-5-18-13/h6-7H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide has a molecular weight of 285.73 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide is sourced from PubChem (CID 47129259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).