N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C23H37IN4O — CID 111733902

IUPACN-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C23H36N4O.HI/c1-3-24-22(27-15-13-23(18-27)11-6-7-12-23)25-16-19-10-14-26(17-19)20-8-4-5-9-21(20)28-2;/h4-5,8-9,19H,3,6-7,10-18H2,1-2H3,(H,24,25);1H
InChIKeyPWVFVXXWUCSXCH-UHFFFAOYSA-N
MW512.48 g/mol
LogP4.37
Rot. Bonds5

About N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 111733902) has the molecular formula C23H37IN4O and a molecular weight of 512.48 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID111733902
Molecular FormulaC23H37IN4O
Molecular Weight512.48 g/mol
Exact Mass512.20
IUPAC NameN-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C23H36N4O.HI/c1-3-24-22(27-15-13-23(18-27)11-6-7-12-23)25-16-19-10-14-26(17-19)20-8-4-5-9-21(20)28-2;/h4-5,8-9,19H,3,6-7,10-18H2,1-2H3,(H,24,25);1H
InChIKeyPWVFVXXWUCSXCH-UHFFFAOYSA-N
XLogP4.37
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.37
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733903
N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733132
ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164339
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984193
N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133454
tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730990
N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733879
N-ethyl-N'-[2-(2-methoxyphenyl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733525
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745406
1-butyl-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111151684
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111222955
N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732430

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 111733902) is N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(c2ccccc2OC)C1)N1CCC2(CCCC2)C1.I.
What is the InChIKey of N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is PWVFVXXWUCSXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O.HI/c1-3-24-22(27-15-13-23(18-27)11-6-7-12-23)25-16-19-10-14-26(17-19)20-8-4-5-9-21(20)28-2;/h4-5,8-9,19H,3,6-7,10-18H2,1-2H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111733902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).