N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide

C15H25N3OS — CID 119160824

IUPACN'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
SMILESC#CCSCCN/C(=N\C)N1CCC2(CCOCC2)C1
InChIInChI=1S/C15H25N3OS/c1-3-11-20-12-7-17-14(16-2)18-8-4-15(13-18)5-9-19-10-6-15/h1H,4-13H2,2H3,(H,16,17)
InChIKeyXTXGJNXJKJCOQM-UHFFFAOYSA-N
MW295.45 g/mol
LogP1.43
Rot. Bonds4

About N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide

N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide (PubChem CID 119160824) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
PubChem CID119160824
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC NameN'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
SMILESC#CCSCCN/C(=N\C)N1CCC2(CCOCC2)C1
InChIInChI=1S/C15H25N3OS/c1-3-11-20-12-7-17-14(16-2)18-8-4-15(13-18)5-9-19-10-6-15/h1H,4-13H2,2H3,(H,16,17)
InChIKeyXTXGJNXJKJCOQM-UHFFFAOYSA-N
XLogP1.43
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119160819
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119156536
N'-methyl-N-(2-thiomorpholin-4-ylsulfonylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119155385
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119152904
N'-methyl-N-(2-piperidin-1-ylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745057
N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119154241
N-butyl-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744345
N-[3-(dimethylamino)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733640
N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119160818
N-(3-ethoxypropyl)-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732993
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119152849
N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733469

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
The IUPAC name of N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide (CID 119160824) is N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide is C#CCSCCN/C(=N\C)N1CCC2(CCOCC2)C1.
What is the InChIKey of N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
The InChIKey is XTXGJNXJKJCOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-3-11-20-12-7-17-14(16-2)18-8-4-15(13-18)5-9-19-10-6-15/h1H,4-13H2,2H3,(H,16,17).
What are the key properties of N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide has a molecular weight of 295.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide is sourced from PubChem (CID 119160824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).