N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide

C20H22N2O6 — CID 8647935

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C20H22N2O6/c1-3-21(12-15-4-7-18-19(11-15)27-9-8-26-18)20(23)13-28-16-5-6-17(22(24)25)14(2)10-16/h4-7,10-11H,3,8-9,12-13H2,1-2H3
InChIKeySYLHGSVNJMPFIO-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.10
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide (PubChem CID 8647935) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide
PubChem CID8647935
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C20H22N2O6/c1-3-21(12-15-4-7-18-19(11-15)27-9-8-26-18)20(23)13-28-16-5-6-17(22(24)25)14(2)10-16/h4-7,10-11H,3,8-9,12-13H2,1-2H3
InChIKeySYLHGSVNJMPFIO-UHFFFAOYSA-N
XLogP3.10
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 17401270
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011192
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566461
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880497
N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8647928
(3-methyl-4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 55371572
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 9229334
3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
CID 8978225
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 26072019
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196483
2-(1,3-benzodioxol-5-yloxy)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 67516345

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide (CID 8647935) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide is CCN(Cc1ccc2c(c1)OCCO2)C(=O)COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide?
The InChIKey is SYLHGSVNJMPFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-3-21(12-15-4-7-18-19(11-15)27-9-8-26-18)20(23)13-28-16-5-6-17(22(24)25)14(2)10-16/h4-7,10-11H,3,8-9,12-13H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide has a molecular weight of 386.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 8647935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).