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

C16H28IN3OS — CID 119160819

IUPACN-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESC#CCSCC/N=C(\NCC)N1CCC2(CCOCC2)C1.I
InChIInChI=1S/C16H27N3OS.HI/c1-3-12-21-13-8-18-15(17-4-2)19-9-5-16(14-19)6-10-20-11-7-16;/h1H,4-14H2,2H3,(H,17,18);1H
InChIKeyHHMJTJSYGMJGJS-UHFFFAOYSA-N
MW437.39 g/mol
LogP2.44
Rot. Bonds5

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

N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 119160819) has the molecular formula C16H28IN3OS and a molecular weight of 437.39 g/mol. Its IUPAC name is N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
PubChem CID119160819
Molecular FormulaC16H28IN3OS
Molecular Weight437.39 g/mol
Exact Mass437.10
IUPAC NameN-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESC#CCSCC/N=C(\NCC)N1CCC2(CCOCC2)C1.I
InChIInChI=1S/C16H27N3OS.HI/c1-3-12-21-13-8-18-15(17-4-2)19-9-5-16(14-19)6-10-20-11-7-16;/h1H,4-14H2,2H3,(H,17,18);1H
InChIKeyHHMJTJSYGMJGJS-UHFFFAOYSA-N
XLogP2.44
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.44
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119160824
N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119157407
N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119160775
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119152849
N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119154372
N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119157395
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733102
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-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733158
N-ethyl-N'-(2-methoxyethyl)-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745160

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 119160819) is N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is C#CCSCC/N=C(\NCC)N1CCC2(CCOCC2)C1.I.
What is the InChIKey of N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The InChIKey is HHMJTJSYGMJGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS.HI/c1-3-12-21-13-8-18-15(17-4-2)19-9-5-16(14-19)6-10-20-11-7-16;/h1H,4-14H2,2H3,(H,17,18);1H.
What are the key properties of N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 437.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119160819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).