N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide

C13H19N3O4 — CID 82993906

IUPACN-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide
SMILESCOCCNCCNC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-10-3-4-12(16(18)19)11(9-10)13(17)15-6-5-14-7-8-20-2/h3-4,9,14H,5-8H2,1-2H3,(H,15,17)
InChIKeyYFMXZBOHMGLOFF-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.87
Rot. Bonds8

About N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide

N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide (PubChem CID 82993906) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide
PubChem CID82993906
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide
SMILESCOCCNCCNC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-10-3-4-12(16(18)19)11(9-10)13(17)15-6-5-14-7-8-20-2/h3-4,9,14H,5-8H2,1-2H3,(H,15,17)
InChIKeyYFMXZBOHMGLOFF-UHFFFAOYSA-N
XLogP0.87
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
CID 83039378
N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
CID 106307487
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
CID 103769701
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2299609
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649
N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide
CID 115668378
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 27007939

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide (CID 82993906) is N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide is COCCNCCNC(=O)c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide?
The InChIKey is YFMXZBOHMGLOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-10-3-4-12(16(18)19)11(9-10)13(17)15-6-5-14-7-8-20-2/h3-4,9,14H,5-8H2,1-2H3,(H,15,17).
What are the key properties of N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide?
N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 82993906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).