2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine

C17H33N3O — CID 111815626

IUPAC2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/C1C2CCOC2C1(C)C
InChIInChI=1S/C17H33N3O/c1-11(2)7-6-8-12(3)19-16(18)20-14-13-9-10-21-15(13)17(14,4)5/h11-15H,6-10H2,1-5H3,(H3,18,19,20)
InChIKeyGFWQASPFWQETEG-UHFFFAOYSA-N
MW295.47 g/mol
LogP2.92
Rot. Bonds6

About 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine

2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine (PubChem CID 111815626) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine
PubChem CID111815626
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/C1C2CCOC2C1(C)C
InChIInChI=1S/C17H33N3O/c1-11(2)7-6-8-12(3)19-16(18)20-14-13-9-10-21-15(13)17(14,4)5/h11-15H,6-10H2,1-5H3,(H3,18,19,20)
InChIKeyGFWQASPFWQETEG-UHFFFAOYSA-N
XLogP2.92
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine (CID 111815626) is 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine is CC(C)CCCC(C)N/C(N)=N/C1C2CCOC2C1(C)C.
What is the InChIKey of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine?
The InChIKey is GFWQASPFWQETEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O/c1-11(2)7-6-8-12(3)19-16(18)20-14-13-9-10-21-15(13)17(14,4)5/h11-15H,6-10H2,1-5H3,(H3,18,19,20).
What are the key properties of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine?
2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine has a molecular weight of 295.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111815626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).