3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C17H23ClFN3O — CID 109381406

IUPAC3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NC1CC1c1c(F)cccc1Cl)N(C)CC1CCOC1
InChIInChI=1S/C17H23ClFN3O/c1-20-17(22(2)9-11-6-7-23-10-11)21-15-8-12(15)16-13(18)4-3-5-14(16)19/h3-5,11-12,15H,6-10H2,1-2H3,(H,20,21)
InChIKeyVYIQVQVPRHUMTN-UHFFFAOYSA-N
MW339.84 g/mol
LogP2.88
Rot. Bonds4

About 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381406) has the molecular formula C17H23ClFN3O and a molecular weight of 339.84 g/mol. Its IUPAC name is 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381406
Molecular FormulaC17H23ClFN3O
Molecular Weight339.84 g/mol
Exact Mass339.15
IUPAC Name3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NC1CC1c1c(F)cccc1Cl)N(C)CC1CCOC1
InChIInChI=1S/C17H23ClFN3O/c1-20-17(22(2)9-11-6-7-23-10-11)21-15-8-12(15)16-13(18)4-3-5-14(16)19/h3-5,11-12,15H,6-10H2,1-2H3,(H,20,21)
InChIKeyVYIQVQVPRHUMTN-UHFFFAOYSA-N
XLogP2.88
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 52.88
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-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385481
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
CID 109382237
1,2-dimethyl-3-(2-methylcyclopropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109381536
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111456383
3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382210
3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381697
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111774262
3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384532
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 109385399

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109381406) is 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NC1CC1c1c(F)cccc1Cl)N(C)CC1CCOC1.
What is the InChIKey of 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is VYIQVQVPRHUMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O/c1-20-17(22(2)9-11-6-7-23-10-11)21-15-8-12(15)16-13(18)4-3-5-14(16)19/h3-5,11-12,15H,6-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 339.84 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).