1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

C21H27FN4O — CID 111556031

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N\C)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C21H27FN4O/c1-5-12-27-20-9-7-6-8-17(20)15-25-21(23-2)24-14-16-10-11-19(26(3)4)18(22)13-16/h5-11,13H,1,12,14-15H2,2-4H3,(H2,23,24,25)
InChIKeyGJSDLAZPOLXSRR-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.32
Rot. Bonds8

About 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111556031) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111556031
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N\C)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C21H27FN4O/c1-5-12-27-20-9-7-6-8-17(20)15-25-21(23-2)24-14-16-10-11-19(26(3)4)18(22)13-16/h5-11,13H,1,12,14-15H2,2-4H3,(H2,23,24,25)
InChIKeyGJSDLAZPOLXSRR-UHFFFAOYSA-N
XLogP3.32
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866005
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556627
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556864
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine
CID 111982893
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
CID 111982892
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556317
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845263
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556301
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850906
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245370

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111556031) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N\C)NCc1ccc(N(C)C)c(F)c1.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is GJSDLAZPOLXSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-5-12-27-20-9-7-6-8-17(20)15-25-21(23-2)24-14-16-10-11-19(26(3)4)18(22)13-16/h5-11,13H,1,12,14-15H2,2-4H3,(H2,23,24,25).
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 370.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111556031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).