methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide

C20H30IN3O3 — CID 111733262

IUPACmethyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C20H29N3O3.HI/c1-21-19(23-11-10-20(14-23)8-4-5-9-20)22-13-15-6-7-17(25-2)16(12-15)18(24)26-3;/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,21,22);1H
InChIKeyJOJSMAWAAWAGRV-UHFFFAOYSA-N
MW487.38 g/mol
LogP3.44
Rot. Bonds4

About methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 111733262) has the molecular formula C20H30IN3O3 and a molecular weight of 487.38 g/mol. Its IUPAC name is methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID111733262
Molecular FormulaC20H30IN3O3
Molecular Weight487.38 g/mol
Exact Mass487.13
IUPAC Namemethyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C20H29N3O3.HI/c1-21-19(23-11-10-20(14-23)8-4-5-9-20)22-13-15-6-7-17(25-2)16(12-15)18(24)26-3;/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,21,22);1H
InChIKeyJOJSMAWAAWAGRV-UHFFFAOYSA-N
XLogP3.44
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 53.44
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'}

Analyze methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide with MolForge

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Related Compounds

methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate
CID 111145940
N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739717
N-[(3-methoxyphenyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732371
N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732872
ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157724
methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide
CID 111290926
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 110946894
4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111733382
4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111744431
ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993861
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732622
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 111733262) is methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide is C/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)N1CCC2(CCCC2)C1.I.
What is the InChIKey of methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is JOJSMAWAAWAGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.HI/c1-21-19(23-11-10-20(14-23)8-4-5-9-20)22-13-15-6-7-17(25-2)16(12-15)18(24)26-3;/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,21,22);1H.
What are the key properties of methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 487.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 111733262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).