3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide

C12H15N3O4 — CID 82988752

IUPAC3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(OC2CNC2)c1
InChIInChI=1S/C12H15N3O4/c1-2-14-12(16)8-3-4-10(15(17)18)11(5-8)19-9-6-13-7-9/h3-5,9,13H,2,6-7H2,1H3,(H,14,16)
InChIKeyMLMLLMNXUBUDAS-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.70
Rot. Bonds5

About 3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide

3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide (PubChem CID 82988752) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide
PubChem CID82988752
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(OC2CNC2)c1
InChIInChI=1S/C12H15N3O4/c1-2-14-12(16)8-3-4-10(15(17)18)11(5-8)19-9-6-13-7-9/h3-5,9,13H,2,6-7H2,1H3,(H,14,16)
InChIKeyMLMLLMNXUBUDAS-UHFFFAOYSA-N
XLogP0.70
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
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

4-(azetidin-3-yloxy)-N-methyl-3-nitrobenzamide
CID 82999612
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide
CID 82990355
N-ethyl-3-[(2-methylcyclopropyl)amino]-4-nitrobenzamide
CID 82989306
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-methyl-4-nitro-3-(oxolan-3-yloxy)benzamide
CID 59360027
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide
CID 82988322
3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide
CID 82989033
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide?
The IUPAC name of 3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide (CID 82988752) is 3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide?
The canonical SMILES for 3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(OC2CNC2)c1.
What is the InChIKey of 3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide?
The InChIKey is MLMLLMNXUBUDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-14-12(16)8-3-4-10(15(17)18)11(5-8)19-9-6-13-7-9/h3-5,9,13H,2,6-7H2,1H3,(H,14,16).
What are the key properties of 3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide?
3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide has a molecular weight of 265.27 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide is sourced from PubChem (CID 82988752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).