1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C15H22F3N3O2 — CID 109472049

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCOc1cc(CN/C(=N/C)NCCC(F)(F)F)ccc1OC
InChIInChI=1S/C15H22F3N3O2/c1-4-23-13-9-11(5-6-12(13)22-3)10-21-14(19-2)20-8-7-15(16,17)18/h5-6,9H,4,7-8,10H2,1-3H3,(H2,19,20,21)
InChIKeyLOAQWFQJVLOBOD-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.71
Rot. Bonds7

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472049) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472049
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCOc1cc(CN/C(=N/C)NCCC(F)(F)F)ccc1OC
InChIInChI=1S/C15H22F3N3O2/c1-4-23-13-9-11(5-6-12(13)22-3)10-21-14(19-2)20-8-7-15(16,17)18/h5-6,9H,4,7-8,10H2,1-3H3,(H2,19,20,21)
InChIKeyLOAQWFQJVLOBOD-UHFFFAOYSA-N
XLogP2.71
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.71
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'}

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474065
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472223
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472791
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781846
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 111335906
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
1-(2-ethoxyethyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111896732
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472049) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCOc1cc(CN/C(=N/C)NCCC(F)(F)F)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is LOAQWFQJVLOBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-4-23-13-9-11(5-6-12(13)22-3)10-21-14(19-2)20-8-7-15(16,17)18/h5-6,9H,4,7-8,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 333.35 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).