1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C23H26F3N3O3 — CID 111856476

IUPAC1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCc2ccc(COCC(F)(F)F)cc2)ccc1OC
InChIInChI=1S/C23H26F3N3O3/c1-4-11-32-21-12-19(9-10-20(21)30-3)14-29-22(27-2)28-13-17-5-7-18(8-6-17)15-31-16-23(24,25)26/h1,5-10,12H,11,13-16H2,2-3H3,(H2,27,28,29)
InChIKeyGVKFZQFNLWRAHZ-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.65
Rot. Bonds10

About 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111856476) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111856476
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCc2ccc(COCC(F)(F)F)cc2)ccc1OC
InChIInChI=1S/C23H26F3N3O3/c1-4-11-32-21-12-19(9-10-20(21)30-3)14-29-22(27-2)28-13-17-5-7-18(8-6-17)15-31-16-23(24,25)26/h1,5-10,12H,11,13-16H2,2-3H3,(H2,27,28,29)
InChIKeyGVKFZQFNLWRAHZ-UHFFFAOYSA-N
XLogP3.65
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111132472
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846774
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978713
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002149
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611083
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857864
N-tert-butyl-2-[[N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384754
1-(3-butoxypropyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111240322
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628332
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857914
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111389654
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111856476) is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is C#CCOc1cc(CN/C(=N/C)NCc2ccc(COCC(F)(F)F)cc2)ccc1OC.
What is the InChIKey of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is GVKFZQFNLWRAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-4-11-32-21-12-19(9-10-20(21)30-3)14-29-22(27-2)28-13-17-5-7-18(8-6-17)15-31-16-23(24,25)26/h1,5-10,12H,11,13-16H2,2-3H3,(H2,27,28,29).
What are the key properties of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 449.47 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111856476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).