N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C21H31IN4O — CID 111732594

IUPACN'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2=O)cc1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C21H30N4O.HI/c1-22-20(24-14-12-21(16-24)10-2-3-11-21)23-15-17-6-8-18(9-7-17)25-13-4-5-19(25)26;/h6-9H,2-5,10-16H2,1H3,(H,22,23);1H
InChIKeyLXUJCSHPINTJGT-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.77
Rot. Bonds3

About N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 111732594) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID111732594
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC NameN'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2=O)cc1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C21H30N4O.HI/c1-22-20(24-14-12-21(16-24)10-2-3-11-21)23-15-17-6-8-18(9-7-17)25-13-4-5-19(25)26;/h6-9H,2-5,10-16H2,1H3,(H,22,23);1H
InChIKeyLXUJCSHPINTJGT-UHFFFAOYSA-N
XLogP3.77
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.77
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

N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441682
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-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961650
4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111733382
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-[(4-cyanophenyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733844
N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732869
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
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 111732594) is N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N2CCCC2=O)cc1)N1CCC2(CCCC2)C1.I.
What is the InChIKey of N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is LXUJCSHPINTJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-22-20(24-14-12-21(16-24)10-2-3-11-21)23-15-17-6-8-18(9-7-17)25-13-4-5-19(25)26;/h6-9H,2-5,10-16H2,1H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111732594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).