1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine

C18H27N3O — CID 109392300

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine
SMILESC/N=C(\NCCC1=CCOCC1)NC(C)c1ccccc1C
InChIInChI=1S/C18H27N3O/c1-14-6-4-5-7-17(14)15(2)21-18(19-3)20-11-8-16-9-12-22-13-10-16/h4-7,9,15H,8,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyJZFGGOKRZXYYEI-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.96
Rot. Bonds5

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine (PubChem CID 109392300) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine
PubChem CID109392300
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine
SMILESC/N=C(\NCCC1=CCOCC1)NC(C)c1ccccc1C
InChIInChI=1S/C18H27N3O/c1-14-6-4-5-7-17(14)15(2)21-18(19-3)20-11-8-16-9-12-22-13-10-16/h4-7,9,15H,8,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyJZFGGOKRZXYYEI-UHFFFAOYSA-N
XLogP2.96
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.96
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-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 109392623
1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391216
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109391685
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109393734
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109391120
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391369
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984484
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515791
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109393251
1-(2,2-dicyclopropylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75482607
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515790
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 109392381

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine (CID 109392300) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine is C/N=C(\NCCC1=CCOCC1)NC(C)c1ccccc1C.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine?
The InChIKey is JZFGGOKRZXYYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-14-6-4-5-7-17(14)15(2)21-18(19-3)20-11-8-16-9-12-22-13-10-16/h4-7,9,15H,8,10-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine has a molecular weight of 301.43 g/mol, XLogP of 2.96, 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]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 109392300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).