N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C18H29IN4OS — CID 109392667

IUPACN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)N1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C18H28N4OS.HI/c1-19-18(20-7-4-16-5-12-23-13-6-16)22-10-8-21(9-11-22)15-17-3-2-14-24-17;/h2-3,5,14H,4,6-13,15H2,1H3,(H,19,20);1H
InChIKeyVGLSWQXESQMABH-UHFFFAOYSA-N
MW476.43 g/mol
LogP2.80
Rot. Bonds5

About N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109392667) has the molecular formula C18H29IN4OS and a molecular weight of 476.43 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109392667
Molecular FormulaC18H29IN4OS
Molecular Weight476.43 g/mol
Exact Mass476.11
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)N1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C18H28N4OS.HI/c1-19-18(20-7-4-16-5-12-23-13-6-16)22-10-8-21(9-11-22)15-17-3-2-14-24-17;/h2-3,5,14H,4,6-13,15H2,1H3,(H,19,20);1H
InChIKeyVGLSWQXESQMABH-UHFFFAOYSA-N
XLogP2.80
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(2-thiomorpholin-4-ylethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119153511
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 109391757
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 109393066
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 109391584
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 109391790
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109392453
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109392454
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 109392042
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 109391376
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109395655
2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119133196
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480193

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 109392667) is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCC1=CCOCC1)N1CCN(Cc2cccs2)CC1.I.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VGLSWQXESQMABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS.HI/c1-19-18(20-7-4-16-5-12-23-13-6-16)22-10-8-21(9-11-22)15-17-3-2-14-24-17;/h2-3,5,14H,4,6-13,15H2,1H3,(H,19,20);1H.
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 476.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109392667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).