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

C13H25N3O — CID 109391216

IUPAC1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCC1=CCOCC1)NC(C)(C)C
InChIInChI=1S/C13H25N3O/c1-13(2,3)16-12(14-4)15-8-5-11-6-9-17-10-7-11/h6H,5,7-10H2,1-4H3,(H2,14,15,16)
InChIKeyDQGTWVJJOVRWNO-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.69
Rot. Bonds3

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

1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine (PubChem CID 109391216) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
PubChem CID109391216
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCC1=CCOCC1)NC(C)(C)C
InChIInChI=1S/C13H25N3O/c1-13(2,3)16-12(14-4)15-8-5-11-6-9-17-10-7-11/h6H,5,7-10H2,1-4H3,(H2,14,15,16)
InChIKeyDQGTWVJJOVRWNO-UHFFFAOYSA-N
XLogP1.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.69
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]-3-(2-methoxyethyl)-2-methylguanidine
CID 109391120
1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75432425
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-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109396356
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]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 109392623
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine
CID 109392300
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109391685
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109393347
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393913
1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391708
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 109391496

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine (CID 109391216) is 1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine is C/N=C(/NCCC1=CCOCC1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
The InChIKey is DQGTWVJJOVRWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-13(2,3)16-12(14-4)15-8-5-11-6-9-17-10-7-11/h6H,5,7-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine has a molecular weight of 239.36 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 109391216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).