3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C18H28FN3O2 — CID 109382210

IUPAC3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCC(CN/C(=N/C)N(C)CC1CCOC1)Oc1ccccc1F
InChIInChI=1S/C18H28FN3O2/c1-4-15(24-17-8-6-5-7-16(17)19)11-21-18(20-2)22(3)12-14-9-10-23-13-14/h5-8,14-15H,4,9-13H2,1-3H3,(H,20,21)
InChIKeyCYWTYRFROHSTLB-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.53
Rot. Bonds7

About 3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109382210) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109382210
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCC(CN/C(=N/C)N(C)CC1CCOC1)Oc1ccccc1F
InChIInChI=1S/C18H28FN3O2/c1-4-15(24-17-8-6-5-7-16(17)19)11-21-18(20-2)22(3)12-14-9-10-23-13-14/h5-8,14-15H,4,9-13H2,1-3H3,(H,20,21)
InChIKeyCYWTYRFROHSTLB-UHFFFAOYSA-N
XLogP2.53
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386519
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
(3R)-N-[(2S)-2-(2-fluorophenoxy)butyl]oxolane-3-carboxamide
CID 95972631
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109385253
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189
N-[2-(2-fluorophenoxy)butyl]morpholine-3-carboxamide
CID 119813317
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenoxybutyl)guanidine;hydroiodide
CID 109381807
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
1,2-dimethyl-3-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386530
3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382292

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109382210) is 3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is CCC(CN/C(=N/C)N(C)CC1CCOC1)Oc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is CYWTYRFROHSTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-4-15(24-17-8-6-5-7-16(17)19)11-21-18(20-2)22(3)12-14-9-10-23-13-14/h5-8,14-15H,4,9-13H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 337.44 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109382210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).