1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine

C13H25N3O — CID 122098673

IUPAC1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
SMILESCN(C)C(=NCCC1CC2CCC1O2)N(C)C
InChIInChI=1S/C13H25N3O/c1-15(2)13(16(3)4)14-8-7-10-9-11-5-6-12(10)17-11/h10-12H,5-9H2,1-4H3
InChIKeyATWJJLUBPDMBKL-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.42
Rot. Bonds3

About 1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine

1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine (PubChem CID 122098673) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
PubChem CID122098673
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
SMILESCN(C)C(=NCCC1CC2CCC1O2)N(C)C
InChIInChI=1S/C13H25N3O/c1-15(2)13(16(3)4)14-8-7-10-9-11-5-6-12(10)17-11/h10-12H,5-9H2,1-4H3
InChIKeyATWJJLUBPDMBKL-UHFFFAOYSA-N
XLogP1.42
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-methyl-N'-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanimidamide
CID 130505243
2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide
CID 130921427
N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122098681
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
CID 122098683
[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 144577021
2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate
CID 129037323
1,1,3,3-tetramethyl-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018747
methyl 2-[(1R,2R)-7-oxabicyclo[2.2.1]heptan-2-yl]acetate
CID 130359597
7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid
CID 156806173
2-(3-cyclohexylpropyl)-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111062815
1-[(1R,2R)-2-aminocyclohexyl]-3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea
CID 128888390
2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane
CID 58978786

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine (CID 122098673) is 1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine is CN(C)C(=NCCC1CC2CCC1O2)N(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine?
The InChIKey is ATWJJLUBPDMBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-15(2)13(16(3)4)14-8-7-10-9-11-5-6-12(10)17-11/h10-12H,5-9H2,1-4H3.
What are the key properties of 1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine?
1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine has a molecular weight of 239.36 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine is sourced from PubChem (CID 122098673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).