3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C17H32IN3O — CID 109385916

IUPAC3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1CC2CCC1C2)N(C)CC1CCOC1.I
InChIInChI=1S/C17H31N3O.HI/c1-18-17(20(2)11-14-6-8-21-12-14)19-7-5-16-10-13-3-4-15(16)9-13;/h13-16H,3-12H2,1-2H3,(H,18,19);1H
InChIKeyCWDYZWSYRJTFFA-UHFFFAOYSA-N
MW421.37 g/mol
LogP2.97
Rot. Bonds5

About 3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385916) has the molecular formula C17H32IN3O and a molecular weight of 421.37 g/mol. Its IUPAC name is 3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385916
Molecular FormulaC17H32IN3O
Molecular Weight421.37 g/mol
Exact Mass421.16
IUPAC Name3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1CC2CCC1C2)N(C)CC1CCOC1.I
InChIInChI=1S/C17H31N3O.HI/c1-18-17(20(2)11-14-6-8-21-12-14)19-7-5-16-10-13-3-4-15(16)9-13;/h13-16H,3-12H2,1-2H3,(H,18,19);1H
InChIKeyCWDYZWSYRJTFFA-UHFFFAOYSA-N
XLogP2.97
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 52.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382413
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381598
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382271
3-[2-[ethyl(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383912
3-[3-(ethylsulfonylamino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382452
3-[4-(2-methoxyethoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386597

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385916) is 3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCC1CC2CCC1C2)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is CWDYZWSYRJTFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O.HI/c1-18-17(20(2)11-14-6-8-21-12-14)19-7-5-16-10-13-3-4-15(16)9-13;/h13-16H,3-12H2,1-2H3,(H,18,19);1H.
What are the key properties of 3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 421.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).