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

C19H20N2O5 — CID 17401270

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C19H20N2O5/c1-3-20(12-14-7-8-17-18(11-14)26-10-9-25-17)19(22)15-5-4-6-16(13(15)2)21(23)24/h4-8,11H,3,9-10,12H2,1-2H3
InChIKeyOUEUMXWAFDXBNF-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.34
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide (PubChem CID 17401270) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide
PubChem CID17401270
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C19H20N2O5/c1-3-20(12-14-7-8-17-18(11-14)26-10-9-25-17)19(22)15-5-4-6-16(13(15)2)21(23)24/h4-8,11H,3,9-10,12H2,1-2H3
InChIKeyOUEUMXWAFDXBNF-UHFFFAOYSA-N
XLogP3.34
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 78800410
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8647935
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide
CID 8752036
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 46595810
N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 113469119
N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 111758398
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylthiophene-2-carboxamide
CID 30480240
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 55454611
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
CID 43067806
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide (CID 17401270) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide is CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide?
The InChIKey is OUEUMXWAFDXBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-20(12-14-7-8-17-18(11-14)26-10-9-25-17)19(22)15-5-4-6-16(13(15)2)21(23)24/h4-8,11H,3,9-10,12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide has a molecular weight of 356.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 17401270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).