methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide

C15H28IN3O2 — CID 111733546

IUPACmethyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C15H27N3O2.HI/c1-3-16-14(17-10-6-13(19)20-2)18-11-9-15(12-18)7-4-5-8-15;/h3-12H2,1-2H3,(H,16,17);1H
InChIKeyRWPDPRKYKZTAFW-UHFFFAOYSA-N
MW409.31 g/mol
LogP2.40
Rot. Bonds4

About methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide

methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide (PubChem CID 111733546) has the molecular formula C15H28IN3O2 and a molecular weight of 409.31 g/mol. Its IUPAC name is methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
PubChem CID111733546
Molecular FormulaC15H28IN3O2
Molecular Weight409.31 g/mol
Exact Mass409.12
IUPAC Namemethyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C15H27N3O2.HI/c1-3-16-14(17-10-6-13(19)20-2)18-11-9-15(12-18)7-4-5-8-15;/h3-12H2,1-2H3,(H,16,17);1H
InChIKeyRWPDPRKYKZTAFW-UHFFFAOYSA-N
XLogP2.40
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 52.40
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

methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
CID 111744736
methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111739881
N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732442
N-ethyl-N'-(2-methoxyethyl)-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745160
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733557
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744491
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744525
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733871
N-ethyl-N'-(2-sulfamoylethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733686
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745179

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide (CID 111733546) is methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)N1CCC2(CCCC2)C1.I.
What is the InChIKey of methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide?
The InChIKey is RWPDPRKYKZTAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2.HI/c1-3-16-14(17-10-6-13(19)20-2)18-11-9-15(12-18)7-4-5-8-15;/h3-12H2,1-2H3,(H,16,17);1H.
What are the key properties of methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide?
methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide has a molecular weight of 409.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 111733546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).