1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine

C20H31F2N3O3 — CID 111396917

IUPAC1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C20H31F2N3O3/c1-23-20(24-11-6-12-27-16-7-4-3-5-8-16)25-14-15-9-10-17(26-2)18(13-15)28-19(21)22/h9-10,13,16,19H,3-8,11-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyPGTWYGFJBMVXHG-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.70
Rot. Bonds10

About 1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine

1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine (PubChem CID 111396917) has the molecular formula C20H31F2N3O3 and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine
PubChem CID111396917
Molecular FormulaC20H31F2N3O3
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C20H31F2N3O3/c1-23-20(24-11-6-12-27-16-7-4-3-5-8-16)25-14-15-9-10-17(26-2)18(13-15)28-19(21)22/h9-10,13,16,19H,3-8,11-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyPGTWYGFJBMVXHG-UHFFFAOYSA-N
XLogP3.70
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111787033
1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215012
methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111397081
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644173
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692213
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111225043
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126381
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244063
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111398145
1-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672
1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111398241

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine (CID 111396917) is 1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine is C/N=C(\NCCCOC1CCCCC1)NCc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine?
The InChIKey is PGTWYGFJBMVXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O3/c1-23-20(24-11-6-12-27-16-7-4-3-5-8-16)25-14-15-9-10-17(26-2)18(13-15)28-19(21)22/h9-10,13,16,19H,3-8,11-12,14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine?
1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine has a molecular weight of 399.48 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111396917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).