3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide

C12H17N3O5 — CID 115548691

IUPAC3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
SMILESCOCCOCCNC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-19-7-8-20-6-5-14-12(16)9-3-2-4-10(13)11(9)15(17)18/h2-4H,5-8,13H2,1H3,(H,14,16)
InChIKeyIDXCWRRSPUYZEH-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.57
Rot. Bonds8

About 3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide

3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide (PubChem CID 115548691) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
PubChem CID115548691
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
SMILESCOCCOCCNC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-19-7-8-20-6-5-14-12(16)9-3-2-4-10(13)11(9)15(17)18/h2-4H,5-8,13H2,1H3,(H,14,16)
InChIKeyIDXCWRRSPUYZEH-UHFFFAOYSA-N
XLogP0.57
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
2-amino-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 62511103
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493
3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide
CID 106050162
3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115549148
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-2-nitrobenzamide
CID 103819811
3-amino-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115548148

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide?
The IUPAC name of 3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide (CID 115548691) is 3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide is COCCOCCNC(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide?
The InChIKey is IDXCWRRSPUYZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-19-7-8-20-6-5-14-12(16)9-3-2-4-10(13)11(9)15(17)18/h2-4H,5-8,13H2,1H3,(H,14,16).
What are the key properties of 3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide?
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide has a molecular weight of 283.28 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 115548691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).