1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine

C15H22N4O — CID 129446400

IUPAC1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H22N4O/c1-2-16-15(18-10-11-5-3-4-8-17-11)19-13-9-12-6-7-14(13)20-12/h3-5,8,12-14H,2,6-7,9-10H2,1H3,(H2,16,18,19)/t12-,13+,14-/m1/s1
InChIKeyUYMRSGOUGOJWLI-HZSPNIEDSA-N
MW274.37 g/mol
LogP1.46
Rot. Bonds4

About 1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine

1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 129446400) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine
PubChem CID129446400
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H22N4O/c1-2-16-15(18-10-11-5-3-4-8-17-11)19-13-9-12-6-7-14(13)20-12/h3-5,8,12-14H,2,6-7,9-10H2,1H3,(H2,16,18,19)/t12-,13+,14-/m1/s1
InChIKeyUYMRSGOUGOJWLI-HZSPNIEDSA-N
XLogP1.46
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-propylcyclopropyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547404
1-ethyl-3-(4-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111256893
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790383
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-3-(2-ethylbutyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111547627
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683
1-cyclopropyl-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 110988442
1-(3-cyclohexylpropyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968990
1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111756760
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111756411
1-(3-butoxy-2,2-dimethylcyclobutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111756794
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970934

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine (CID 129446400) is 1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)N[C@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is UYMRSGOUGOJWLI-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H22N4O/c1-2-16-15(18-10-11-5-3-4-8-17-11)19-13-9-12-6-7-14(13)20-12/h3-5,8,12-14H,2,6-7,9-10H2,1H3,(H2,16,18,19)/t12-,13+,14-/m1/s1.
What are the key properties of 1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine?
1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 274.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 129446400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).