1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine

C17H31N3O — CID 109395578

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine
SMILESCCC1CCCC(N/C(=N/C)NCCC2=CCOCC2)C1
InChIInChI=1S/C17H31N3O/c1-3-14-5-4-6-16(13-14)20-17(18-2)19-10-7-15-8-11-21-12-9-15/h8,14,16H,3-7,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyFOKUCBAGEIMPPD-UHFFFAOYSA-N
MW293.45 g/mol
LogP2.86
Rot. Bonds5

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine (PubChem CID 109395578) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine
PubChem CID109395578
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine
SMILESCCC1CCCC(N/C(=N/C)NCCC2=CCOCC2)C1
InChIInChI=1S/C17H31N3O/c1-3-14-5-4-6-16(13-14)20-17(18-2)19-10-7-15-8-11-21-12-9-15/h8,14,16H,3-7,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyFOKUCBAGEIMPPD-UHFFFAOYSA-N
XLogP2.86
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.86
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391303
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393913
1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75432425
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 109392238
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109395124
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109395123
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine
CID 109395432
methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 109394935
1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109395222
1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391216
1-(2,2-dicyclopropylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75482607
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109391120

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine (CID 109395578) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine is CCC1CCCC(N/C(=N/C)NCCC2=CCOCC2)C1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine?
The InChIKey is FOKUCBAGEIMPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-3-14-5-4-6-16(13-14)20-17(18-2)19-10-7-15-8-11-21-12-9-15/h8,14,16H,3-7,9-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine has a molecular weight of 293.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109395578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).