1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine

C14H18F3N3O — CID 110981829

IUPAC1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c1-4-7-19-13(18-2)20-9-10-5-6-11(21-3)8-12(10)14(15,16)17/h4-6,8H,1,7,9H2,2-3H3,(H2,18,19,20)
InChIKeyLSVFUDWJSQEVIQ-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.57
Rot. Bonds5

About 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine

1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110981829) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110981829
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c1-4-7-19-13(18-2)20-9-10-5-6-11(21-3)8-12(10)14(15,16)17/h4-6,8H,1,7,9H2,2-3H3,(H2,18,19,20)
InChIKeyLSVFUDWJSQEVIQ-UHFFFAOYSA-N
XLogP2.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.57
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981830
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629074
N-tert-butyl-2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383935
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146089817
4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875276
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111595410
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934849
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981529
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529501
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136912
1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 75493865
2-methyl-1-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110982769

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine (CID 110981829) is 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is LSVFUDWJSQEVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-4-7-19-13(18-2)20-9-10-5-6-11(21-3)8-12(10)14(15,16)17/h4-6,8H,1,7,9H2,2-3H3,(H2,18,19,20).
What are the key properties of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine?
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 301.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110981829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).