1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine

C18H27F2N3O — CID 111787025

IUPAC1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1cc(F)ccc1F
InChIInChI=1S/C18H27F2N3O/c1-21-18(23-13-14-12-15(19)8-9-17(14)20)22-10-5-11-24-16-6-3-2-4-7-16/h8-9,12,16H,2-7,10-11,13H2,1H3,(H2,21,22,23)
InChIKeyAJXJPRDMKUZSBH-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.37
Rot. Bonds7

About 1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine

1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine (PubChem CID 111787025) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
PubChem CID111787025
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1cc(F)ccc1F
InChIInChI=1S/C18H27F2N3O/c1-21-18(23-13-14-12-15(19)8-9-17(14)20)22-10-5-11-24-16-6-3-2-4-7-16/h8-9,12,16H,2-7,10-11,13H2,1H3,(H2,21,22,23)
InChIKeyAJXJPRDMKUZSBH-UHFFFAOYSA-N
XLogP3.37
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine 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

1-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672
1-(3-cyclopentyloxypropyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215490
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111903228
1-cyclohexyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111546661
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111398265
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111398145
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111398263
1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111398241
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965827
1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111576248
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111902045

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine (CID 111787025) is 1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCCCOC1CCCCC1)NCc1cc(F)ccc1F.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The InChIKey is AJXJPRDMKUZSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-21-18(23-13-14-12-15(19)8-9-17(14)20)22-10-5-11-24-16-6-3-2-4-7-16/h8-9,12,16H,2-7,10-11,13H2,1H3,(H2,21,22,23).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine has a molecular weight of 339.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111787025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).