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

C18H27N3O — CID 109377873

IUPAC1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CCC1=CCOCC1
InChIInChI=1S/C18H27N3O/c1-3-15-6-5-7-16(4-2)17(15)21-18(19)20-11-8-14-9-12-22-13-10-14/h5-7,9H,3-4,8,10-13H2,1-2H3,(H3,19,20,21)
InChIKeyYCGMENRASXWRNO-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.27
Rot. Bonds6

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

1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine (PubChem CID 109377873) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine
PubChem CID109377873
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CCC1=CCOCC1
InChIInChI=1S/C18H27N3O/c1-3-15-6-5-7-16(4-2)17(15)21-18(19)20-11-8-14-9-12-22-13-10-14/h5-7,9H,3-4,8,10-13H2,1-2H3,(H3,19,20,21)
InChIKeyYCGMENRASXWRNO-UHFFFAOYSA-N
XLogP3.27
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.27
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-(2,6-diethylphenyl)-2-[2-(2-methylpyrazol-3-yl)ethyl]guanidine;hydroiodide
CID 110050296
1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818460
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
N-[4-[2-[[amino-(2,6-diethylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086226
1-(2,6-diethylphenyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024282
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine
CID 109377883
1-(2,6-diethylphenyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039155
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide
CID 109377870
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036000

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine (CID 109377873) is 1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine is CCc1cccc(CC)c1N/C(N)=N/CCC1=CCOCC1.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine?
The InChIKey is YCGMENRASXWRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-15-6-5-7-16(4-2)17(15)21-18(19)20-11-8-14-9-12-22-13-10-14/h5-7,9H,3-4,8,10-13H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine?
1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine has a molecular weight of 301.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine is sourced from PubChem (CID 109377873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).