N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C20H33IN4 — CID 111733218

IUPACN-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(CN(C)C)cc1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C20H32N4.HI/c1-21-19(24-13-12-20(16-24)10-4-5-11-20)22-14-17-6-8-18(9-7-17)15-23(2)3;/h6-9H,4-5,10-16H2,1-3H3,(H,21,22);1H
InChIKeyVJAAGUWAUQZBKK-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.71
Rot. Bonds4

About N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 111733218) has the molecular formula C20H33IN4 and a molecular weight of 456.42 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID111733218
Molecular FormulaC20H33IN4
Molecular Weight456.42 g/mol
Exact Mass456.17
IUPAC NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(CN(C)C)cc1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C20H32N4.HI/c1-21-19(24-13-12-20(16-24)10-4-5-11-20)22-14-17-6-8-18(9-7-17)15-23(2)3;/h6-9H,4-5,10-16H2,1-3H3,(H,21,22);1H
InChIKeyVJAAGUWAUQZBKK-UHFFFAOYSA-N
XLogP3.71
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111733382
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N-[(4-cyanophenyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733844
N'-methyl-N-[(4-sulfamoylphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732826
4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111744431
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732622
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744424
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732594
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732551
N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745094
1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111733027
N-[3-(dimethylamino)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733640

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 111733218) is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(CN(C)C)cc1)N1CCC2(CCCC2)C1.I.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is VJAAGUWAUQZBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4.HI/c1-21-19(24-13-12-20(16-24)10-4-5-11-20)22-14-17-6-8-18(9-7-17)15-23(2)3;/h6-9H,4-5,10-16H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 456.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111733218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).