N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide

C17H34IN3OS — CID 109490351

IUPACN-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide
SMILESCCCC1(C)CCCN(/C(=N/CC2(O)CCSC2)NCC)C1.I
InChIInChI=1S/C17H33N3OS.HI/c1-4-7-16(3)8-6-10-20(13-16)15(18-5-2)19-12-17(21)9-11-22-14-17;/h21H,4-14H2,1-3H3,(H,18,19);1H
InChIKeyZXTDHLILSAMKNI-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.34
Rot. Bonds5

About N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 109490351) has the molecular formula C17H34IN3OS and a molecular weight of 455.45 g/mol. Its IUPAC name is N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide
PubChem CID109490351
Molecular FormulaC17H34IN3OS
Molecular Weight455.45 g/mol
Exact Mass455.15
IUPAC NameN-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide
SMILESCCCC1(C)CCCN(/C(=N/CC2(O)CCSC2)NCC)C1.I
InChIInChI=1S/C17H33N3OS.HI/c1-4-7-16(3)8-6-10-20(13-16)15(18-5-2)19-12-17(21)9-11-22-14-17;/h21H,4-14H2,1-3H3,(H,18,19);1H
InChIKeyZXTDHLILSAMKNI-UHFFFAOYSA-N
XLogP3.34
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488095
N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-3-propylpiperidine-1-carboximidamide
CID 109490488
N-ethyl-N',3-dimethyl-3-propylpiperidine-1-carboximidamide
CID 109490392
N-ethyl-3-methyl-N'-[(1-methylpiperidin-3-yl)methyl]-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490325
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490945
N-ethyl-N'-[2-(methanesulfonamido)-2-methylpropyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490799
N-ethyl-3-methyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-3-propylpiperidine-1-carboximidamide
CID 109490117
N-ethyl-3-methyl-N'-(3-morpholin-4-ylpropyl)-3-propylpiperidine-1-carboximidamide
CID 109490860
N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-3-methyl-3-propylpiperidine-1-carboximidamide
CID 109490338
N-ethyl-3-methyl-3-propyl-N'-(2-pyrazol-1-ylethyl)piperidine-1-carboximidamide
CID 109490782
N-ethyl-3-methyl-3-propyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109490677
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994848

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide (CID 109490351) is N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide is CCCC1(C)CCCN(/C(=N/CC2(O)CCSC2)NCC)C1.I.
What is the InChIKey of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is ZXTDHLILSAMKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3OS.HI/c1-4-7-16(3)8-6-10-20(13-16)15(18-5-2)19-12-17(21)9-11-22-14-17;/h21H,4-14H2,1-3H3,(H,18,19);1H.
What are the key properties of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 455.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109490351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).