3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C18H25ClFN3O — CID 109385481

IUPAC3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCC/N=C(/NC1CC1c1c(F)cccc1Cl)N(C)CC1CCOC1
InChIInChI=1S/C18H25ClFN3O/c1-3-21-18(23(2)10-12-7-8-24-11-12)22-16-9-13(16)17-14(19)5-4-6-15(17)20/h4-6,12-13,16H,3,7-11H2,1-2H3,(H,21,22)
InChIKeyAJAUXVFXBKGJJG-UHFFFAOYSA-N
MW353.87 g/mol
LogP3.27
Rot. Bonds5

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

3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385481) has the molecular formula C18H25ClFN3O and a molecular weight of 353.87 g/mol. Its IUPAC name is 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385481
Molecular FormulaC18H25ClFN3O
Molecular Weight353.87 g/mol
Exact Mass353.17
IUPAC Name3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCC/N=C(/NC1CC1c1c(F)cccc1Cl)N(C)CC1CCOC1
InChIInChI=1S/C18H25ClFN3O/c1-3-21-18(23(2)10-12-7-8-24-11-12)22-16-9-13(16)17-14(19)5-4-6-15(17)20/h4-6,12-13,16H,3,7-11H2,1-2H3,(H,21,22)
InChIKeyAJAUXVFXBKGJJG-UHFFFAOYSA-N
XLogP3.27
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 53.27
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'}

Analyze 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381406
2-ethyl-1-methyl-3-(2-methylcyclopropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384235
2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 109382593
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
CID 109382237
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-ethyl-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119160786
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
1,2-dimethyl-3-(2-methylcyclopropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109381536
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189
3-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383396

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109385481) is 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CC/N=C(/NC1CC1c1c(F)cccc1Cl)N(C)CC1CCOC1.
What is the InChIKey of 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is AJAUXVFXBKGJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O/c1-3-21-18(23(2)10-12-7-8-24-11-12)22-16-9-13(16)17-14(19)5-4-6-15(17)20/h4-6,12-13,16H,3,7-11H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 353.87 g/mol, XLogP of 3.27, 5 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]-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).