N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide

C21H34N4O — CID 111745094

IUPACN-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
SMILESC/N=C(\NCc1ccc(NCCOC)cc1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C21H34N4O/c1-22-20(25-14-12-21(17-25)10-4-3-5-11-21)24-16-18-6-8-19(9-7-18)23-13-15-26-2/h6-9,23H,3-5,10-17H2,1-2H3,(H,22,24)
InChIKeyJPLXKZHPHWSTSG-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.48
Rot. Bonds6

About N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide

N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide (PubChem CID 111745094) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide.

Molecular Properties

Compound NameN-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
PubChem CID111745094
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC NameN-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
SMILESC/N=C(\NCc1ccc(NCCOC)cc1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C21H34N4O/c1-22-20(25-14-12-21(17-25)10-4-3-5-11-21)24-16-18-6-8-19(9-7-18)23-13-15-26-2/h6-9,23H,3-5,10-17H2,1-2H3,(H,22,24)
InChIKeyJPLXKZHPHWSTSG-UHFFFAOYSA-N
XLogP3.48
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methoxyethylamino)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739740
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733218
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744424
4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111744431
1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111733027
N-[(4-cyanophenyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733844
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732622
N-(3-anilinopropyl)-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733061
N'-methyl-N-[(4-sulfamoylphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732826
4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111733382
N-[(3-methoxyphenyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732371

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
The IUPAC name of N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide (CID 111745094) is N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide.
What is the SMILES notation for N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
The canonical SMILES for N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide is C/N=C(\NCc1ccc(NCCOC)cc1)N1CCC2(CCCCC2)C1.
What is the InChIKey of N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
The InChIKey is JPLXKZHPHWSTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-22-20(25-14-12-21(17-25)10-4-3-5-11-21)24-16-18-6-8-19(9-7-18)23-13-15-26-2/h6-9,23H,3-5,10-17H2,1-2H3,(H,22,24).
What are the key properties of N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide?
N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide has a molecular weight of 358.53 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide is sourced from PubChem (CID 111745094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).