1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine

C18H27F2N3O2S — CID 111528677

IUPAC1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCCc1ccc(OC)c(OC(F)F)c1)NC1CCC(SC)C1
InChIInChI=1S/C18H27F2N3O2S/c1-21-18(23-13-5-6-14(11-13)26-3)22-9-8-12-4-7-15(24-2)16(10-12)25-17(19)20/h4,7,10,13-14,17H,5-6,8-9,11H2,1-3H3,(H2,21,22,23)
InChIKeyHAGLOIIGJKVFKD-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.29
Rot. Bonds8

About 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111528677) has the molecular formula C18H27F2N3O2S and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111528677
Molecular FormulaC18H27F2N3O2S
Molecular Weight387.50 g/mol
Exact Mass387.18
IUPAC Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCCc1ccc(OC)c(OC(F)F)c1)NC1CCC(SC)C1
InChIInChI=1S/C18H27F2N3O2S/c1-21-18(23-13-5-6-14(11-13)26-3)22-9-8-12-4-7-15(24-2)16(10-12)25-17(19)20/h4,7,10,13-14,17H,5-6,8-9,11H2,1-3H3,(H2,21,22,23)
InChIKeyHAGLOIIGJKVFKD-UHFFFAOYSA-N
XLogP3.29
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 110933653
ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330159
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255973
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002153
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125593
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318540
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111225043
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245472
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404338
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111529894
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530055

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111528677) is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine is C/N=C(\NCCc1ccc(OC)c(OC(F)F)c1)NC1CCC(SC)C1.
What is the InChIKey of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is HAGLOIIGJKVFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2S/c1-21-18(23-13-5-6-14(11-13)26-3)22-9-8-12-4-7-15(24-2)16(10-12)25-17(19)20/h4,7,10,13-14,17H,5-6,8-9,11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 387.50 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111528677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).