N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C18H36IN3O2S — CID 109447554

IUPACN-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCSC)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C18H35N3O2S.HI/c1-3-19-18(20-10-6-14-24-2)21-11-8-16(9-12-21)23-15-17-7-4-5-13-22-17;/h16-17H,3-15H2,1-2H3,(H,19,20);1H
InChIKeyQZEMMASEHOMKSX-UHFFFAOYSA-N
MW485.48 g/mol
LogP3.37
Rot. Bonds8

About N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447554) has the molecular formula C18H36IN3O2S and a molecular weight of 485.48 g/mol. Its IUPAC name is N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109447554
Molecular FormulaC18H36IN3O2S
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC NameN-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCSC)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C18H35N3O2S.HI/c1-3-19-18(20-10-6-14-24-2)21-11-8-16(9-12-21)23-15-17-7-4-5-13-22-17;/h16-17H,3-15H2,1-2H3,(H,19,20);1H
InChIKeyQZEMMASEHOMKSX-UHFFFAOYSA-N
XLogP3.37
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-ethyl-N'-(4-methylsulfanylbutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448496
N'-(3-cyclopentyloxypropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449097
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448546
N'-[4-(diethylamino)butyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449991
N'-[3-(dipropylamino)propyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449459
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(5,5,5-trifluoropentyl)piperidine-1-carboximidamide
CID 109447481
N-ethyl-N'-(2-methylsulfonylethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447116
N-ethyl-4-(oxan-2-ylmethoxy)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 109449868
N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448084
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450349
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448571

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109447554) is N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCSC)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is QZEMMASEHOMKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2S.HI/c1-3-19-18(20-10-6-14-24-2)21-11-8-16(9-12-21)23-15-17-7-4-5-13-22-17;/h16-17H,3-15H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 485.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).