N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide

C18H19N3O5 — CID 55454611

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C18H19N3O5/c1-3-20(10-12-4-7-16-17(8-12)26-11-25-16)18(22)14-9-13(21(23)24)5-6-15(14)19-2/h4-9,19H,3,10-11H2,1-2H3
InChIKeyAJIKMZIBYZTABE-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.03
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide (PubChem CID 55454611) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
PubChem CID55454611
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C18H19N3O5/c1-3-20(10-12-4-7-16-17(8-12)26-11-25-16)18(22)14-9-13(21(23)24)5-6-15(14)19-2/h4-9,19H,3,10-11H2,1-2H3
InChIKeyAJIKMZIBYZTABE-UHFFFAOYSA-N
XLogP3.03
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.03
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-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236
N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 107401291
N-ethyl-2-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 79481856
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566461
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-5-(methylsulfamoyl)benzamide
CID 55464922
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 17401270
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide
CID 22467580
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
CID 18159591

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide (CID 55454611) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc([N+](=O)[O-])ccc1NC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
The InChIKey is AJIKMZIBYZTABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-3-20(10-12-4-7-16-17(8-12)26-11-25-16)18(22)14-9-13(21(23)24)5-6-15(14)19-2/h4-9,19H,3,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide has a molecular weight of 357.37 g/mol, XLogP of 3.03, 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)-N-ethyl-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 55454611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).