N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C21H31IN6 — CID 111732982

IUPACN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)N2CCC3(CCCC3)C2)n1C.I
InChIInChI=1S/C21H30N6.HI/c1-17-24-25-19(26(17)2)15-23-20(22-14-18-8-4-3-5-9-18)27-13-12-21(16-27)10-6-7-11-21;/h3-5,8-9H,6-7,10-16H2,1-2H3,(H,22,23);1H
InChIKeyQFKGXCDKOSOWEN-UHFFFAOYSA-N
MW494.43 g/mol
LogP3.65
Rot. Bonds4

About N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 111732982) has the molecular formula C21H31IN6 and a molecular weight of 494.43 g/mol. Its IUPAC name is N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID111732982
Molecular FormulaC21H31IN6
Molecular Weight494.43 g/mol
Exact Mass494.17
IUPAC NameN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)N2CCC3(CCCC3)C2)n1C.I
InChIInChI=1S/C21H30N6.HI/c1-17-24-25-19(26(17)2)15-23-20(22-14-18-8-4-3-5-9-18)27-13-12-21(16-27)10-6-7-11-21;/h3-5,8-9H,6-7,10-16H2,1-2H3,(H,22,23);1H
InChIKeyQFKGXCDKOSOWEN-UHFFFAOYSA-N
XLogP3.65
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959876
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145821
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethylpiperidine-1-carboximidamide
CID 111154507
N',3-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724974
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367151
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376451
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731558
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732986
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290013
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746741
N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733022

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 111732982) is N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is Cc1nnc(CN/C(=N\Cc2ccccc2)N2CCC3(CCCC3)C2)n1C.I.
What is the InChIKey of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is QFKGXCDKOSOWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6.HI/c1-17-24-25-19(26(17)2)15-23-20(22-14-18-8-4-3-5-9-18)27-13-12-21(16-27)10-6-7-11-21;/h3-5,8-9H,6-7,10-16H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 494.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111732982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).