3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C15H22FN3O — CID 109383944

IUPAC3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccccc1F)N(C)CC1CCOC1
InChIInChI=1S/C15H22FN3O/c1-17-15(19(2)10-12-7-8-20-11-12)18-9-13-5-3-4-6-14(13)16/h3-6,12H,7-11H2,1-2H3,(H,17,18)
InChIKeyCYWNNAAJUGLUOW-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.87
Rot. Bonds4

About 3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109383944) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109383944
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccccc1F)N(C)CC1CCOC1
InChIInChI=1S/C15H22FN3O/c1-17-15(19(2)10-12-7-8-20-11-12)18-9-13-5-3-4-6-14(13)16/h3-6,12H,7-11H2,1-2H3,(H,17,18)
InChIKeyCYWNNAAJUGLUOW-UHFFFAOYSA-N
XLogP1.87
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.87
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

3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383169
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109385253
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109381635
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 109385275
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382210
3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386637
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 109381702
N-[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109386551
3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383777

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109383944) is 3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCc1ccccc1F)N(C)CC1CCOC1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is CYWNNAAJUGLUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-17-15(19(2)10-12-7-8-20-11-12)18-9-13-5-3-4-6-14(13)16/h3-6,12H,7-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 279.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109383944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).