N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide

C17H29N3O — CID 109394339

IUPACN'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide
SMILESN/C(=N\C1C2CCOC2C12CCCC2)N1CCCCCC1
InChIInChI=1S/C17H29N3O/c18-16(20-10-5-1-2-6-11-20)19-14-13-7-12-21-15(13)17(14)8-3-4-9-17/h13-15H,1-12H2,(H2,18,19)
InChIKeyMYFNWSQNJFRUFG-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.52
Rot. Bonds1

About N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide

N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide (PubChem CID 109394339) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide.

Molecular Properties

Compound NameN'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide
PubChem CID109394339
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC NameN'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide
SMILESN/C(=N\C1C2CCOC2C12CCCC2)N1CCCCCC1
InChIInChI=1S/C17H29N3O/c18-16(20-10-5-1-2-6-11-20)19-14-13-7-12-21-15(13)17(14)8-3-4-9-17/h13-15H,1-12H2,(H2,18,19)
InChIKeyMYFNWSQNJFRUFG-UHFFFAOYSA-N
XLogP2.52
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
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

N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylmorpholine-4-carboximidamide;hydroiodide
CID 109377986
1,1,3,3-tetramethyl-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394409
1-cyclopropyl-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109377423
N'-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111815663
N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)morpholine-4-carboximidamide
CID 119148239
N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)morpholine-4-carboximidamide;hydroiodide
CID 119148238
1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394367
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394358
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378029
1-(3,5-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378022
1-[2-(methoxymethyl)phenyl]-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394328
1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378026

Frequently Asked Questions

What is the IUPAC name of N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide?
The IUPAC name of N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide (CID 109394339) is N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide.
What is the SMILES notation for N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide?
The canonical SMILES for N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide is N/C(=N\C1C2CCOC2C12CCCC2)N1CCCCCC1.
What is the InChIKey of N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide?
The InChIKey is MYFNWSQNJFRUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c18-16(20-10-5-1-2-6-11-20)19-14-13-7-12-21-15(13)17(14)8-3-4-9-17/h13-15H,1-12H2,(H2,18,19).
What are the key properties of N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide?
N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide has a molecular weight of 291.44 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylazepane-1-carboximidamide is sourced from PubChem (CID 109394339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).