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

C20H24FN3O — CID 111625870

IUPAC1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCc1ccccc1OC1CCC1
InChIInChI=1S/C20H24FN3O/c1-22-20(23-13-15-6-4-8-17(21)12-15)24-14-16-7-2-3-11-19(16)25-18-9-5-10-18/h2-4,6-8,11-12,18H,5,9-10,13-14H2,1H3,(H2,22,23,24)
InChIKeyVPTJYDFFSGONSU-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.62
Rot. Bonds6

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

1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111625870) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111625870
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCc1ccccc1OC1CCC1
InChIInChI=1S/C20H24FN3O/c1-22-20(23-13-15-6-4-8-17(21)12-15)24-14-16-7-2-3-11-19(16)25-18-9-5-10-18/h2-4,6-8,11-12,18H,5,9-10,13-14H2,1H3,(H2,22,23,24)
InChIKeyVPTJYDFFSGONSU-UHFFFAOYSA-N
XLogP3.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.62
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-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111625977
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111625982
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111625981
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556627
1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111869556
1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine
CID 110964191
1-[(2-cyclopentyloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939122
1-[(2-cyclobutyloxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 111625898
1-cyclopentyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110989646
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979644
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111876309

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (CID 111625870) is 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1cccc(F)c1)NCc1ccccc1OC1CCC1.
What is the InChIKey of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is VPTJYDFFSGONSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-22-20(23-13-15-6-4-8-17(21)12-15)24-14-16-7-2-3-11-19(16)25-18-9-5-10-18/h2-4,6-8,11-12,18H,5,9-10,13-14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 341.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111625870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).