N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide

C17H16N2O6 — CID 9391669

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-2-23-14-6-4-12(8-13(14)19(21)22)17(20)18-9-11-3-5-15-16(7-11)25-10-24-15/h3-8H,2,9-10H2,1H3,(H,18,20)
InChIKeyFXEKAZPMMFIGPG-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.65
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide (PubChem CID 9391669) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
PubChem CID9391669
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-2-23-14-6-4-12(8-13(14)19(21)22)17(20)18-9-11-3-5-15-16(7-11)25-10-24-15/h3-8H,2,9-10H2,1H3,(H,18,20)
InChIKeyFXEKAZPMMFIGPG-UHFFFAOYSA-N
XLogP2.65
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
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-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 35065979
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
4-ethoxy-3-nitro-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35614054
N-[(3,4-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617256
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 2563855
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide
CID 4786325
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55334776
4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 86836288

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide (CID 9391669) is N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide?
The InChIKey is FXEKAZPMMFIGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-2-23-14-6-4-12(8-13(14)19(21)22)17(20)18-9-11-3-5-15-16(7-11)25-10-24-15/h3-8H,2,9-10H2,1H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide has a molecular weight of 344.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 9391669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).