2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide

C17H32IN3O — CID 109394247

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCCC(C)C1.I
InChIInChI=1S/C17H31N3O.HI/c1-3-18-17(20-16-6-4-5-14(2)13-16)19-10-7-15-8-11-21-12-9-15;/h8,14,16H,3-7,9-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyKLERIYIIZVFERO-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.47
Rot. Bonds5

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 109394247) has the molecular formula C17H32IN3O and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide
PubChem CID109394247
Molecular FormulaC17H32IN3O
Molecular Weight421.37 g/mol
Exact Mass421.16
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCCC(C)C1.I
InChIInChI=1S/C17H31N3O.HI/c1-3-18-17(20-16-6-4-5-14(2)13-16)19-10-7-15-8-11-21-12-9-15;/h8,14,16H,3-7,9-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyKLERIYIIZVFERO-UHFFFAOYSA-N
XLogP3.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438464
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393937
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109394977
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 110054555
1-ethyl-2-(2-hydroxyethyl)-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 111990596
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109395751
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 109395475
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392223
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 109395263
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109395298
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine
CID 109394964
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 109391147

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide (CID 109394247) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CCC1=CCOCC1)NC1CCCC(C)C1.I.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is KLERIYIIZVFERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O.HI/c1-3-18-17(20-16-6-4-5-14(2)13-16)19-10-7-15-8-11-21-12-9-15;/h8,14,16H,3-7,9-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 421.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109394247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).