1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

C18H22FN3O — CID 111265189

IUPAC1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCc1ccccc1F
InChIInChI=1S/C18H22FN3O/c1-3-23-17-11-7-5-9-15(17)13-22-18(20-2)21-12-14-8-4-6-10-16(14)19/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyXNZCQSDTTYQRJW-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.09
Rot. Bonds6

About 1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111265189) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111265189
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCc1ccccc1F
InChIInChI=1S/C18H22FN3O/c1-3-23-17-11-7-5-9-15(17)13-22-18(20-2)21-12-14-8-4-6-10-16(14)19/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyXNZCQSDTTYQRJW-UHFFFAOYSA-N
XLogP3.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.09
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-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833372
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264785
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264784
1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881782
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111265180
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
1-[(2-ethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181265
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 110946186
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606454

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (CID 111265189) is 1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is CCOc1ccccc1CN/C(=N/C)NCc1ccccc1F.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is XNZCQSDTTYQRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-3-23-17-11-7-5-9-15(17)13-22-18(20-2)21-12-14-8-4-6-10-16(14)19/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 315.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111265189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).