4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide

C15H19N3O3 — CID 133481095

IUPAC4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCCC3(CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3/c1-16-14(19)11-3-4-12(13(9-11)18(20)21)17-8-2-5-15(10-17)6-7-15/h3-4,9H,2,5-8,10H2,1H3,(H,16,19)
InChIKeyIYEXKDHEJLEMLN-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.33
Rot. Bonds3

About 4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide

4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide (PubChem CID 133481095) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide
PubChem CID133481095
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCCC3(CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3/c1-16-14(19)11-3-4-12(13(9-11)18(20)21)17-8-2-5-15(10-17)6-7-15/h3-4,9H,2,5-8,10H2,1H3,(H,16,19)
InChIKeyIYEXKDHEJLEMLN-UHFFFAOYSA-N
XLogP2.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide
CID 133496952
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
N-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzamide
CID 133410674
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-ethyl-4-[4-(methylcarbamoyl)-2-nitrophenyl]piperazine-1-carboxamide
CID 133367068
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide
CID 143806198
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501

Frequently Asked Questions

What is the IUPAC name of 4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide (CID 133481095) is 4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(N2CCCC3(CC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide?
The InChIKey is IYEXKDHEJLEMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-16-14(19)11-3-4-12(13(9-11)18(20)21)17-8-2-5-15(10-17)6-7-15/h3-4,9H,2,5-8,10H2,1H3,(H,16,19).
What are the key properties of 4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide?
4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide has a molecular weight of 289.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133481095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).