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

C13H25N3O — CID 109377909

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine
SMILESCC(C)CC/N=C(\N)NCCC1=CCOCC1
InChIInChI=1S/C13H25N3O/c1-11(2)3-7-15-13(14)16-8-4-12-5-9-17-10-6-12/h5,11H,3-4,6-10H2,1-2H3,(H3,14,15,16)
InChIKeyGPWUHRQCLWGINA-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.67
Rot. Bonds6

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

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine (PubChem CID 109377909) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine
PubChem CID109377909
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine
SMILESCC(C)CC/N=C(\N)NCCC1=CCOCC1
InChIInChI=1S/C13H25N3O/c1-11(2)3-7-15-13(14)16-8-4-12-5-9-17-10-6-12/h5,11H,3-4,6-10H2,1-2H3,(H3,14,15,16)
InChIKeyGPWUHRQCLWGINA-UHFFFAOYSA-N
XLogP1.67
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.67
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-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 109391253
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine
CID 109377883
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide
CID 109377870
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 111806684
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 111072263
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 109389130
1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111098704
1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine
CID 109377873
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-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 109392238

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine (CID 109377909) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine is CC(C)CC/N=C(\N)NCCC1=CCOCC1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine?
The InChIKey is GPWUHRQCLWGINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-11(2)3-7-15-13(14)16-8-4-12-5-9-17-10-6-12/h5,11H,3-4,6-10H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine has a molecular weight of 239.36 g/mol, XLogP of 1.67, 6 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-(3-methylbutyl)guanidine is sourced from PubChem (CID 109377909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).