1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C18H21F3N4O2 — CID 111847917

IUPAC1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCOc1ncccc1CN/C(=N\C)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H21F3N4O2/c1-3-26-16-14(8-6-10-23-16)12-25-17(22-2)24-11-13-7-4-5-9-15(13)27-18(19,20)21/h4-10H,3,11-12H2,1-2H3,(H2,22,24,25)
InChIKeyWCYBDMAKLAQVSR-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.24
Rot. Bonds7

About 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111847917) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111847917
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCOc1ncccc1CN/C(=N\C)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H21F3N4O2/c1-3-26-16-14(8-6-10-23-16)12-25-17(22-2)24-11-13-7-4-5-9-15(13)27-18(19,20)21/h4-10H,3,11-12H2,1-2H3,(H2,22,24,25)
InChIKeyWCYBDMAKLAQVSR-UHFFFAOYSA-N
XLogP3.24
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.24
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'}

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Related Compounds

1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216677
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420892
1-[(2-ethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111881791
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111880364
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340287
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229666
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
1-(cyclopropylmethyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111867441
2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848516
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847613
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004610

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111847917) is 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is CCOc1ncccc1CN/C(=N\C)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is WCYBDMAKLAQVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-3-26-16-14(8-6-10-23-16)12-25-17(22-2)24-11-13-7-4-5-9-15(13)27-18(19,20)21/h4-10H,3,11-12H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 382.39 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111847917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).