N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide

C17H24N4O2 — CID 111733583

IUPACN'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCC2(CCCC2)C1
InChIInChI=1S/C17H24N4O2/c1-18-16(20-11-10-17(13-20)8-4-5-9-17)19-12-14-6-2-3-7-15(14)21(22)23/h2-3,6-7H,4-5,8-13H2,1H3,(H,18,19)
InChIKeyCDGAIHIPEOKWAQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.94
Rot. Bonds3

About N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide

N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide (PubChem CID 111733583) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
PubChem CID111733583
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC NameN'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESC/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCC2(CCCC2)C1
InChIInChI=1S/C17H24N4O2/c1-18-16(20-11-10-17(13-20)8-4-5-9-17)19-12-14-6-2-3-7-15(14)21(22)23/h2-3,6-7H,4-5,8-13H2,1H3,(H,18,19)
InChIKeyCDGAIHIPEOKWAQ-UHFFFAOYSA-N
XLogP2.94
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N'-methyl-N-[(2-nitrophenyl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961515
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733388
N'-methyl-N-[(2-nitrophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441612
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206927
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745038
4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111165097
ethyl 1-[N'-methyl-N-[(2-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155398
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220677
N'-methyl-N-(pyridin-2-ylmethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744951
N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738874
N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732872

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The IUPAC name of N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide (CID 111733583) is N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide is C/N=C(\NCc1ccccc1[N+](=O)[O-])N1CCC2(CCCC2)C1.
What is the InChIKey of N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The InChIKey is CDGAIHIPEOKWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-18-16(20-11-10-17(13-20)8-4-5-9-17)19-12-14-6-2-3-7-15(14)21(22)23/h2-3,6-7H,4-5,8-13H2,1H3,(H,18,19).
What are the key properties of N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide has a molecular weight of 316.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide is sourced from PubChem (CID 111733583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).