N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C20H34IN3O3S — CID 110057337

IUPACN-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCSCC/N=C(\NCCc1ccco1)N1CCC(OCC2CCCO2)CC1.I
InChIInChI=1S/C20H33N3O3S.HI/c1-27-15-10-22-20(21-9-6-17-4-2-13-24-17)23-11-7-18(8-12-23)26-16-19-5-3-14-25-19;/h2,4,13,18-19H,3,5-12,14-16H2,1H3,(H,21,22);1H
InChIKeyDIPHLYMHLZXVAR-UHFFFAOYSA-N
MW523.48 g/mol
LogP3.41
Rot. Bonds9

About N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 110057337) has the molecular formula C20H34IN3O3S and a molecular weight of 523.48 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID110057337
Molecular FormulaC20H34IN3O3S
Molecular Weight523.48 g/mol
Exact Mass523.14
IUPAC NameN-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCSCC/N=C(\NCCc1ccco1)N1CCC(OCC2CCCO2)CC1.I
InChIInChI=1S/C20H33N3O3S.HI/c1-27-15-10-22-20(21-9-6-17-4-2-13-24-17)23-11-7-18(8-12-23)26-16-19-5-3-14-25-19;/h2,4,13,18-19H,3,5-12,14-16H2,1H3,(H,21,22);1H
InChIKeyDIPHLYMHLZXVAR-UHFFFAOYSA-N
XLogP3.41
TPSA59.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-butyl-N-[2-(furan-2-yl)ethyl]-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide
CID 110057330
N-[2-(furan-2-yl)ethyl]-N'-(2-methylpropyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 110057347
N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 110057355
N-[2-(furan-2-yl)ethyl]-4-(oxan-2-ylmethoxy)-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide
CID 110057122
N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide
CID 110057376
N-[2-(furan-2-yl)ethyl]-4-(oxolan-2-ylmethoxy)-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 110057366
4-(cyclopentylmethoxy)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 110057383
N-ethyl-N'-[2-(furan-2-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449925
N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 110057373
N-ethyl-N'-(furan-2-ylmethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449548
N-(furan-2-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447400
3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056643

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 110057337) is N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CSCC/N=C(\NCCc1ccco1)N1CCC(OCC2CCCO2)CC1.I.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is DIPHLYMHLZXVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S.HI/c1-27-15-10-22-20(21-9-6-17-4-2-13-24-17)23-11-7-18(8-12-23)26-16-19-5-3-14-25-19;/h2,4,13,18-19H,3,5-12,14-16H2,1H3,(H,21,22);1H.
What are the key properties of N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 523.48 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110057337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).