N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide

C14H17ClN2O4 — CID 31947484

IUPACN-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
SMILESCC(=O)NCCNC(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H17ClN2O4/c1-9(18)16-2-3-17-13(19)8-10-6-11(15)14-12(7-10)20-4-5-21-14/h6-7H,2-5,8H2,1H3,(H,16,18)(H,17,19)
InChIKeyDVTGVANKOITEEN-UHFFFAOYSA-N
MW312.75 g/mol
LogP0.91
Rot. Bonds5

About N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide

N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide (PubChem CID 31947484) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
PubChem CID31947484
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC NameN-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
SMILESCC(=O)NCCNC(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H17ClN2O4/c1-9(18)16-2-3-17-13(19)8-10-6-11(15)14-12(7-10)20-4-5-21-14/h6-7H,2-5,8H2,1H3,(H,16,18)(H,17,19)
InChIKeyDVTGVANKOITEEN-UHFFFAOYSA-N
XLogP0.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylpentyl)acetamide
CID 32628858
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55742143
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 35418335
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 41388533
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
CID 43217103
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-cyclohexyloxypropyl)acetamide
CID 31950779
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51262358

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide (CID 31947484) is N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide is CC(=O)NCCNC(=O)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The InChIKey is DVTGVANKOITEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9(18)16-2-3-17-13(19)8-10-6-11(15)14-12(7-10)20-4-5-21-14/h6-7H,2-5,8H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide has a molecular weight of 312.75 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide is sourced from PubChem (CID 31947484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).