N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C20H32IN3O3 — CID 111732872

IUPACN'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1OC)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C20H31N3O3.HI/c1-21-19(23-12-11-20(14-23)9-5-6-10-20)22-13-15-7-8-16(24-2)18(26-4)17(15)25-3;/h7-8H,5-6,9-14H2,1-4H3,(H,21,22);1H
InChIKeyLOVZYZCCNMOIMA-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.67
Rot. Bonds5

About N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 111732872) has the molecular formula C20H32IN3O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID111732872
Molecular FormulaC20H32IN3O3
Molecular Weight489.40 g/mol
Exact Mass489.15
IUPAC NameN'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1OC)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C20H31N3O3.HI/c1-21-19(23-12-11-20(14-23)9-5-6-10-20)22-13-15-7-8-16(24-2)18(26-4)17(15)25-3;/h7-8H,5-6,9-14H2,1-4H3,(H,21,22);1H
InChIKeyLOVZYZCCNMOIMA-UHFFFAOYSA-N
XLogP3.67
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.67
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-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745038
N-[(2,3-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738665
methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111733262
N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111743806
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N-[(3-methoxyphenyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732371
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733065
N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 119145336
N'-methyl-4-pyrimidin-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111207128
ethyl 1-[N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157750
N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426835
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733248

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 111732872) is N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(OC)c(OC)c1OC)N1CCC2(CCCC2)C1.I.
What is the InChIKey of N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is LOVZYZCCNMOIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.HI/c1-21-19(23-12-11-20(14-23)9-5-6-10-20)22-13-15-7-8-16(24-2)18(26-4)17(15)25-3;/h7-8H,5-6,9-14H2,1-4H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111732872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).