1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine

C19H23F2N3O — CID 111135575

IUPAC1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cccc(OCC(F)F)c1
InChIInChI=1S/C19H23F2N3O/c1-22-19(23-11-10-15-6-3-2-4-7-15)24-13-16-8-5-9-17(12-16)25-14-18(20)21/h2-9,12,18H,10-11,13-14H2,1H3,(H2,22,23,24)
InChIKeyVVHGQTZPZXAWKO-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.24
Rot. Bonds8

About 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine

1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine (PubChem CID 111135575) has the molecular formula C19H23F2N3O and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
PubChem CID111135575
Molecular FormulaC19H23F2N3O
Molecular Weight347.41 g/mol
Exact Mass347.18
IUPAC Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cccc(OCC(F)F)c1
InChIInChI=1S/C19H23F2N3O/c1-22-19(23-11-10-15-6-3-2-4-7-15)24-13-16-8-5-9-17(12-16)25-14-18(20)21/h2-9,12,18H,10-11,13-14H2,1H3,(H2,22,23,24)
InChIKeyVVHGQTZPZXAWKO-UHFFFAOYSA-N
XLogP3.24
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
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

1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243902
1-[(4-chlorophenyl)methyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131853
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111562517
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415293
1-[2-(2-butoxyethoxy)ethyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111694143
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199745
1-butan-2-yl-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110945336
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899327
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111230602
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857420
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine (CID 111135575) is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine is C/N=C(\NCCc1ccccc1)NCc1cccc(OCC(F)F)c1.
What is the InChIKey of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The InChIKey is VVHGQTZPZXAWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O/c1-22-19(23-11-10-15-6-3-2-4-7-15)24-13-16-8-5-9-17(12-16)25-14-18(20)21/h2-9,12,18H,10-11,13-14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine has a molecular weight of 347.41 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111135575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).