N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide

C17H32IN3O — CID 119161859

IUPACN-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(C)CC1)N1CCCC2(CCCOC2)C1.I
InChIInChI=1S/C17H31N3O.HI/c1-3-18-15(19-12-16(2)8-9-16)20-10-4-6-17(13-20)7-5-11-21-14-17;/h3-14H2,1-2H3,(H,18,19);1H
InChIKeyDKTHANMTVNSJCF-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.26
Rot. Bonds3

About N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide

N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide (PubChem CID 119161859) has the molecular formula C17H32IN3O and a molecular weight of 421.37 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide
PubChem CID119161859
Molecular FormulaC17H32IN3O
Molecular Weight421.37 g/mol
Exact Mass421.16
IUPAC NameN-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(C)CC1)N1CCCC2(CCCOC2)C1.I
InChIInChI=1S/C17H31N3O.HI/c1-3-18-15(19-12-16(2)8-9-16)20-10-4-6-17(13-20)7-5-11-21-14-17;/h3-14H2,1-2H3,(H,18,19);1H
InChIKeyDKTHANMTVNSJCF-UHFFFAOYSA-N
XLogP3.26
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide
CID 119152451
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119152849
N-ethyl-N'-[(1-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119161331
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
N-(2-cyclohexyl-2-hydroxyethyl)-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide
CID 119154931
N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-3-propylpiperidine-1-carboximidamide
CID 109490488
N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732442
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111826123
N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methyl-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide
CID 119156986
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994848
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744525
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744296

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide (CID 119161859) is N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide is CCN/C(=N\CC1(C)CC1)N1CCCC2(CCCOC2)C1.I.
What is the InChIKey of N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide?
The InChIKey is DKTHANMTVNSJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O.HI/c1-3-18-15(19-12-16(2)8-9-16)20-10-4-6-17(13-20)7-5-11-21-14-17;/h3-14H2,1-2H3,(H,18,19);1H.
What are the key properties of N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide has a molecular weight of 421.37 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-methylcyclopropyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide;hydroiodide is sourced from PubChem (CID 119161859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).