2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine

C18H20F3N3O — CID 111232203

IUPAC2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC(F)F)c1)NCc1ccc(F)cc1
InChIInChI=1S/C18H20F3N3O/c1-2-22-18(23-11-13-6-8-15(19)9-7-13)24-12-14-4-3-5-16(10-14)25-17(20)21/h3-10,17H,2,11-12H2,1H3,(H2,22,23,24)
InChIKeyGSYORYUBIAHCKZ-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.68
Rot. Bonds7

About 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine

2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine (PubChem CID 111232203) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
PubChem CID111232203
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC(F)F)c1)NCc1ccc(F)cc1
InChIInChI=1S/C18H20F3N3O/c1-2-22-18(23-11-13-6-8-15(19)9-7-13)24-12-14-4-3-5-16(10-14)25-17(20)21/h3-10,17H,2,11-12H2,1H3,(H2,22,23,24)
InChIKeyGSYORYUBIAHCKZ-UHFFFAOYSA-N
XLogP3.68
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.68
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-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110953456
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895293
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344686
1-cyclopropyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110988580
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014833
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408000
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
N-ethyl-2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111876927
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948901
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine (CID 111232203) is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC(F)F)c1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine?
The InChIKey is GSYORYUBIAHCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-2-22-18(23-11-13-6-8-15(19)9-7-13)24-12-14-4-3-5-16(10-14)25-17(20)21/h3-10,17H,2,11-12H2,1H3,(H2,22,23,24).
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine?
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine has a molecular weight of 351.37 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111232203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).